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Water

Athanor · official

H2O · 18.015 g/mol

IUPAC name: oxidane

Also called dihydrogen monoxide, aqua, H2O

Solvents
Open in Athanor
The structure of Water
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
oxidane
Synonyms
dihydrogen monoxide, aqua, H2O
+ 37 more

Distilled water, Dihydrogen oxide, Purified water, Sterile water, Water vapor, Water, deionized, oxidane, Water, purified, Water, mineral, Dihydrogen Monoxide, steam, Deionized water, DHMO, Water, sterile, Water, distilled, Water for injection, Sterile purified water, Water for hemodialysis, Water purified, Sterile water for irrigation, Pur-wash, Water, purified sterile, Water, sterile purified, Ultrex ii ultrapure, Sterile water for injection, Sterile water for inhalation, Water for inhalation, sterile, Sterile water in plastic container, Water for injection, sterile, Water for irrigation, sterile, NSC-147337, 059QF0KO0R, Bacteriostatic water for injection, Water for injection, bacteriostatic, Sterile water for injection in plastic container, Bacteriostatic water for injection in plastic container, DTXSID6026296

Molecular formula
H2O
Empirical formula
H2O
Molecular weight
18.015 g/mol
Exact mass
18.01056
CAS number
7732-18-5
PubChem CID
962
Canonical SMILES
O
Isomeric SMILES
O
InChI
InChI=1S/H2O/h1H2
InChIKey
XLYOFNOQVPJJNP-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity
Appearance
Water appears as a clear, nontoxic liquid composed of hydrogen and oxygen, essential for life and the most widely used solvent. Include water in a mixture to learn how it could react with other chemicals in the mixture.[1]
2 values

From CAMEO Chemicals, the most authoritative source here.

ValueAs writtenSource
–shownWater appears as a clear, nontoxic liquid composed of hydrogen and oxygen, essential for life and the most widely used solvent. Include water in a mixture to learn how it could react with other chemicals in the mixture.[1] CAMEO Chemicals
–Liquid[2] EPA Chemical Data Reporting (CDR)
Odor
Odorless[3]
Melting point
0 °C (32 °F)[1]
Boiling point
100 °C (212 °F) at 760 mmHg[1]
Density
1[1]
Solubility in water
Water dissolves some amount of virtually every solid or gas with wich it comes in contact.[3]
Vapor pressure
VP: 760 mmHg at 100 °C[3]
Viscosity
Dynamic viscosity: 0.8949 cP at 25 °C[3]
Refractive index
Index of refraction: 1.333[3]

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
1
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0 computed here · PubChem 1
H-bond acceptors
0 computed here · PubChem 1
Rotatable bonds
0
TPSA (Ų)
31.5 computed here · PubChem 1
Formal charge
0
XLogP3
-0.5 PubChem
Complexity
0 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • H11.19%
  • O88.81%

Isotope pattern

100%18.01120.015

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
-0.82 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.57 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.87 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 18.02
  • log P ≤ 5 (Crippen): -0.82
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 0

Passes all four rules.

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

Safety

Warning

Most widely reported: 39 company reports to ECHA. Source [4].

  • Harmful or irritant
  • H315Causes skin irritation
  • H319Causes serious eye irritation
  • H335May cause respiratory irritation

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [4] European Chemicals Agency (ECHA) · 1,876 reportsThis chemical does not meet GHS hazard criteria for 99.5% (1866 of 1876) of all reports.
  • [4] European Chemicals Agency (ECHA) · 39 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Finetech Industry Limited, Sigma-Aldrich, Thermo Fisher Scientific.

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. [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
  2. [2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  3. [3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  4. [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  5. [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.