2-phosphonooxyethane-1,1,1-tricarboxylic acid

C5H7O10P — CID 87407138

IUPAC2-phosphonooxyethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(COP(=O)(O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H7O10P/c6-2(7)5(3(8)9,4(10)11)1-15-16(12,13)14/h1H2,(H,6,7)(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyDQBPCZDVBJTQSA-UHFFFAOYSA-N
MW258.07 g/mol
LogP-1.66
Rot. Bonds6

About 2-phosphonooxyethane-1,1,1-tricarboxylic acid

2-phosphonooxyethane-1,1,1-tricarboxylic acid (PubChem CID 87407138) has the molecular formula C5H7O10P and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-phosphonooxyethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-phosphonooxyethane-1,1,1-tricarboxylic acid
PubChem CID87407138
Molecular FormulaC5H7O10P
Molecular Weight258.07 g/mol
Exact Mass257.98
IUPAC Name2-phosphonooxyethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(COP(=O)(O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H7O10P/c6-2(7)5(3(8)9,4(10)11)1-15-16(12,13)14/h1H2,(H,6,7)(H,8,9)(H,10,11)(H2,12,13,14)
InChIKeyDQBPCZDVBJTQSA-UHFFFAOYSA-N
XLogP-1.66
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
CID 102444963
2,2,2-trimethoxyethyl dihydrogen phosphate
CID 54493735
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
CID 54524279
CID 171989817
CID 171989817
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
(2,2,4-trihydroxy-3-oxopentyl) dihydrogen phosphate
CID 123764433
pyridine;2,2,2-trichloroethyl dihydrogen phosphate
CID 21435934
[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
CID 121321605

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-phosphonooxyethane-1,1,1-tricarboxylic acid (CID 87407138) is 2-phosphonooxyethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-phosphonooxyethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-phosphonooxyethane-1,1,1-tricarboxylic acid is O=C(O)C(COP(=O)(O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-phosphonooxyethane-1,1,1-tricarboxylic acid?
The InChIKey is DQBPCZDVBJTQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O10P/c6-2(7)5(3(8)9,4(10)11)1-15-16(12,13)14/h1H2,(H,6,7)(H,8,9)(H,10,11)(H2,12,13,14).
What are the key properties of 2-phosphonooxyethane-1,1,1-tricarboxylic acid?
2-phosphonooxyethane-1,1,1-tricarboxylic acid has a molecular weight of 258.07 g/mol, XLogP of -1.66, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 87407138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).