Nicotine

Athanor · official

C₁₀H₁₄N₂ · 162.23 g/mol

IUPAC name: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

Also called tobacco alkaloid, Nicorette

Drugs Natural products Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerFatal if swallowed · Fatal in contact with skin · Fatal if inhaled · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Synonyms: tobacco alkaloid, Nicorette, L-Nicotine
+ 37 more
(-)-Nicotine, (S)-Nicotine, (S)-3-(1-methylpyrrolidin-2-yl)pyridine, (S)-(-)-Nicotine, Habitrol, Nicotrol, 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine, Nicoderm, Nicoderm Cq, Fumetobac, Nicocide, Prostep, Tendust, Nico-dust, Nicotine alkaloid, Emo-nik, Nico-Fume, Mach-Nic, Nic-Sal, 1-Methyl-2-(3-pyridyl)pyrrolidine, Flux MAAG, Nicotina, Nikotyna, Ortho N-4 dust, Ortho N-5 dust, XL All Insecticide, Niagara P.A. dust, Destruxol orchid spray, L(-)-nicotine, Black Leaf 40, 3-(N-Methylpyrollidino)pyridine, 3-(N-Methylpyrrolidino)pyridine, Nicabate, Niquitin, Tabazur, L-3-(1-Methyl-2-pyrrolidyl)pyridine, Ortho N-4 and N-5 dusts
Molecular formula: C₁₀H₁₄N₂
Empirical formula: C₅H₇N
Molecular weight: 162.23 g/mol
Exact mass: 162.11570
CAS number: 54-11-5
PubChem CID: 89594
Canonical SMILES: CN1CCCC1C2=CN=CC=C2
Isomeric SMILES: CN1CCC[C@H]1C2=CN=CC=C2
InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Pale-yellow to dark brown liquid[5]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Nicotine appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion. [1] CAMEO Chemicals
– OILY COLOURLESS HYGROSCOPIC LIQUID WITH CHARACTERISTIC ODOUR. TURNS BROWN ON EXPOSURE TO AIR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Pale-yellow to dark-brown liquid with a fish-like odor when warm. [3] Occupational Safety and Health Administration (OSHA)
– Pale-yellow to dark-brown liquid with a fish-like odor when warm. [insecticide] [4] The National Institute for Occupational Safety and Health (NIOSH)
– Colorless to pale yellow, oily liquid that turns brown on exposure to air or light. Also available as a powder. [4] The National Institute for Occupational Safety and Health (NIOSH)
– Thick, water-white, levarotatory oil turning brown on exposure to air [5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 888
–shown Pale-yellow to dark brown liquid [5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)
Odor: Fish-like odor when warm[5]
Melting point: -79 °C (-110 °F, EPA 1998)[1]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−79 °Cshown -110 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
−79 °C -79 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
−79 °C -110 °F [3] Occupational Safety and Health Administration (OSHA)
−79 °C -79 °C [6] PAC Chemical Database, U.S. Department of Energy
−79 °C -110 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 249 °C[2]
5 values
2 of 3 sources agree on it (most common value).
Value As written Source
246.7 °C 476.1 °F at 745 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
249 °Cshown 249 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
246.7 °C 476.1 °F at 745 mmHg [3] Occupational Safety and Health Administration (OSHA)
247.3 °C 247.3 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
250 °C 482 °F (Decomposes) [4] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.0092 @ 20°C[6]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 1.0097 at 68 °F (EPA, 1998) - Denser than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 1.01 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.01 [3] Occupational Safety and Health Administration (OSHA)
–shown 1.0092 @ 20°C [6] PAC Chemical Database, U.S. Department of Energy
– 1.01 [4] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: miscible[2]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– Miscible (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– In water, 1X10+6 mg/L at 25 °C (miscible) [5] Hazardous Substances Data Bank (HSDB)cites Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941)
–shown Solubility in water: miscible [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Miscible [4] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 1.17[5]
2 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
–shown log Kow = 1.17 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 76
– 0.28 (pH-dependent) [2] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKb1 = 6.16 at 15 °C[5]
2 values
Only one source reports it.
Value As written Source
–shown pKb1 = 6.16 at 15 °C [5] Hazardous Substances Data Bank (HSDB)cites Tomlin, C.D.S. (ed.). The Pesticide Manual - World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994., p. 735
– pKb2 = 10.96 [5] Hazardous Substances Data Bank (HSDB)cites Tomlin, C.D.S. (ed.). The Pesticide Manual - World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994., p. 735
Vapor pressure: Vapor pressure: 1 MM HG @ 61.8 °C[5]
4 values
2 of 3 sources agree on it (most common value).
Value As written Source
1 mmHg 1 mmHg at 143.24 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
1 mmHgshown Vapor pressure: 1 MM HG @ 61.8 °C [5] Hazardous Substances Data Bank (HSDB)cites Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2741
0.038 mmHg 0.038 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
0.045 mmHg Vapor pressure, kPa at 20 °C: 0.006 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 95 °C (203 °F, NIOSH 2024)[1]
5 values
3 of 5 sources agree on it (most common value).
Value As written Source
95 °Cshown 203 °F (NIOSH, 2024) [1] CAMEO Chemicals
101 °C 214 °F (101 °C) [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-91
111 °C 111 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
95 °C 203 °F [3] Occupational Safety and Health Administration (OSHA)
95 °C 203 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 244 °C (471 °F)[5]
4 values
2 of 3 sources agree on it (most common value).
Value As written Source
244 °C 471 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
244 °Cshown 471 °F [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-74
244 °C 244 °C [5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-74
240 °C 240 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Nicotine appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion.	[1] CAMEO Chemicals
–	OILY COLOURLESS HYGROSCOPIC LIQUID WITH CHARACTERISTIC ODOUR. TURNS BROWN ON EXPOSURE TO AIR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Pale-yellow to dark-brown liquid with a fish-like odor when warm.	[3] Occupational Safety and Health Administration (OSHA)
–	Pale-yellow to dark-brown liquid with a fish-like odor when warm. [insecticide]	[4] The National Institute for Occupational Safety and Health (NIOSH)
–	Colorless to pale yellow, oily liquid that turns brown on exposure to air or light. Also available as a powder.	[4] The National Institute for Occupational Safety and Health (NIOSH)
–	Thick, water-white, levarotatory oil turning brown on exposure to air	[5] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 888
–shown	Pale-yellow to dark brown liquid	[5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)

Value	As written	Source
−79 °Cshown	-110 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
−79 °C	-79 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
−79 °C	-110 °F	[3] Occupational Safety and Health Administration (OSHA)
−79 °C	-79 °C	[6] PAC Chemical Database, U.S. Department of Energy
−79 °C	-110 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
246.7 °C	476.1 °F at 745 mmHg (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
249 °Cshown	249 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
246.7 °C	476.1 °F at 745 mmHg	[3] Occupational Safety and Health Administration (OSHA)
247.3 °C	247.3 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy
250 °C	482 °F (Decomposes)	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1.0097 at 68 °F (EPA, 1998) - Denser than water	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 1.01	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.01	[3] Occupational Safety and Health Administration (OSHA)
–shown	1.0092 @ 20°C	[6] PAC Chemical Database, U.S. Department of Energy
–	1.01	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	Miscible (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	In water, 1X10+6 mg/L at 25 °C (miscible)	[5] Hazardous Substances Data Bank (HSDB)cites Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941)
–shown	Solubility in water: miscible	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Miscible	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 1.17	[5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 76
–	0.28 (pH-dependent)	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–shown	pKb1 = 6.16 at 15 °C	[5] Hazardous Substances Data Bank (HSDB)cites Tomlin, C.D.S. (ed.). The Pesticide Manual - World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994., p. 735
–	pKb2 = 10.96	[5] Hazardous Substances Data Bank (HSDB)cites Tomlin, C.D.S. (ed.). The Pesticide Manual - World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994., p. 735

Value	As written	Source
1 mmHg	1 mmHg at 143.24 °F (EPA, 1998)	[1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office.
1 mmHgshown	Vapor pressure: 1 MM HG @ 61.8 °C	[5] Hazardous Substances Data Bank (HSDB)cites Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2741
0.038 mmHg	0.038 mm Hg at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
0.045 mmHg	Vapor pressure, kPa at 20 °C: 0.006	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
95 °Cshown	203 °F (NIOSH, 2024)	[1] CAMEO Chemicals
101 °C	214 °F (101 °C)	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-91
111 °C	111 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
95 °C	203 °F	[3] Occupational Safety and Health Administration (OSHA)
95 °C	203 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
244 °C	471 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
244 °Cshown	471 °F	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-74
244 °C	244 °C	[5] Hazardous Substances Data Bank (HSDB)cites Fire Protection Guide to Hazardous Materials. 12 ed. Quincy, MA: National Fire Protection Association, 1997., p. 325-74
240 °C	240 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 12
Rings: 2
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 1
TPSA (Å²): 16.1
Formal charge: 0
XLogP3: 1.2 PubChem
Complexity: 147 PubChem
Stereocenters: 1 definedCIP: C6: S
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C74.03%
H8.70%
N17.27%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.85 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.31 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.5 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 162.24
log P ≤ 5 (Crippen): 1.85
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [7].

Acute toxicity
Environmental hazard

NFPA 704[5]

H300Fatal if swallowed
H310Fatal in contact with skin
H330Fatal if inhaled
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, P501

View all classifications (2)

[7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH300, H310, H330, H411
[8] European Chemicals Agency (ECHA) · 444 reports · DangerH300, H301, H310, H315, H318, H330, H400, H411

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 0.5 mg/m³[3]
PEL: TWA 0.5 mg/m3 [skin][4]
TLV: 0.5 mg/m[2]
TLV-TWA (Time Weighted Average): 0.05 mg/m³ [1992][3]
IDLH: 5 mg/m3 (NIOSH, 2024)[1]
IDLH: 5 mg/cu m[5]

First aid

Warning: Seizures may be rapid in onset. Caution is advised. Signs and Symptoms of Acute Nicotine Exposure: Acute exposure to nicotine may result in headache, dizziness, confusion, agitation, restlessness, lethargy, seizures, and coma. Victims may experience hypertension (high blood pressure), tachycardia (rapid heart rate), and tachypnea (rapid respirations), followed by hypotension (low blood pressure), bradycardia (slow heart rate), and respiratory depression. Cardiac arrhythmias may also occur.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[9]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Water flush immediately - If this chemical contacts the skin, immediately flush the contaminated skin with water. If this chemical penetrates the clothing, immediately remove the clothing and flush the skin with water.[4]
Fresh air, rest. Refer immediately for medical attention.[2]

Storage

Dry. Separated from strong oxidants and food and feedstuffs. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.[2]

Incompatibilities

... Can react with oxidizing materials.[5]
Strong oxidizers, strong acids.[5]
Strong oxidizers, strong acids[4]

Safety data sheets on the supplier’s page: ChemShuttle, Sigma-Aldrich, BLD Pharm.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[4]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[10]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[13]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[14]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.