Athanor by arbastro
download
Library

TCEP

Athanor · official

C9H15O6P · 250.19 g/mol

IUPAC name: 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

Also called tris(2-carboxyethyl)phosphine, reducing agent

Reagents
Open in Athanor
The structure of TCEP
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
Synonyms
tris(2-carboxyethyl)phosphine, reducing agent, Tris(2-carboxyethyl)phosphine
+ 36 more

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid, 3,3',3''-Phosphinidynetrispropanoic acid, 22OAC2MO2S, Propanoic acid, 3,3',3''-phosphinidynetris-, CHEBI:63213, DTXSID90208290, 3-(bis(2-carboxyethyl)phosphanyl)propanoic acid, RefChem:192078, DTXCID10130781, 3,3',3''-phosphinetriyltripropanoic acid, MFCD12068446, 3,3',3''-Phosphanetriyltripropanoic Acid, 3,3',3''-phosphanetriyltripropionic acid, 3,3',3''-phosphinylidynetrisPropanoic acid, TCEP Solution, CHEMBL2047686, C9H15O6P, UNII-22OAC2MO2S, 3,3',3''-Phosphinetriyltripropanoicacid, TCEP, Hydrochloride salt, TCEP [MI], SCHEMBL40381, tris(2-carboxyethyl) phosphine, CHEMBL171512, (tris(2-carboxyethyl)phosphine), PZBFGYYEXUXCOF-UHFFFAOYSA-N, BDBM50386432, AKOS016012327, EBC-153104, 3,3',3"-phosphanetriyltripropanoic acid, 3,3',3''-Phosphinidynetripropanoic acid, BP-27865, SY275103, CS-0454052, NS00002563, G61105

Molecular formula
C9H15O6P
Empirical formula
C9H15O6P
Molecular weight
250.19 g/mol
Exact mass
250.06063
CAS number
51805-45-9
PubChem CID
119411
Canonical SMILES
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
Isomeric SMILES
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
PZBFGYYEXUXCOF-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
16
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 6
Rotatable bonds
9
TPSA (Ų)
111.9 computed here · PubChem 112
Formal charge
0
XLogP3
-1.6 PubChem
Complexity
222 PubChem
Stereocenters
None
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

  • C43.21%
  • H6.04%
  • O38.37%
  • P12.38%

Isotope pattern

100%250.06110%251.0641.7%252.066253.069

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
0.89 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.36 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.04 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 250.19
  • log P ≤ 5 (Crippen): 0.89
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Ambinter, AppChem, Ambeed.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.