2-Phosphonobutane-1,2,4-tricarboxylic acid

C₇H₁₁O₉PCAS 37971-36-1270.13 g/mol

Open in Covalent MOL file

Carboxylic acid Phosphonate

Properties

Molecular formula: C₇H₁₁O₉P
Molar mass: 270.13 g/mol
Exact mass: 270.0141 Da
logP: -0.67Crippen estimate
Polar surface area: 169.4 Å²
H-bond donors / acceptors: 5 / 4
Rotatable bonds: 7

Hazards

Danger

H290 May be corrosive to metals46.4% of notifiers
H314 Causes severe skin burns and eye damage10.3% of notifiers
H319 Causes serious eye irritation59% of notifiers

Aggregated from 261 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P390, P405, P406, P501

Identifiers

CAS number

37971-36-1

SMILES

O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O

InChIKey

SZHQPBJEOCHCKM-UHFFFAOYSA-N

InChI

InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all

1,2,4-Butanetricarboxylic acid, 2-phosphono-
2-Phosphono-1,2,4-butanetricarboxylic acid
1,2,4-Tricarboxy-sec-butylphosphonic acid
PBS-AM
PBTC
Phosphonobutanetricarboxylic acid
Dequest 7000
Bayhibit AM
Cublen P 50
PBTCA
Belclene 650
Mayoquest 2100
Chelest PH 430
PBDCA
3-Carboxy-3-phosphonohexanedioic acid
Bayhibit AM 50
2-Phosphonbutane-1,2,4-tricarboxylic acid
JH 906
2-Phosphonobutyl-1,2,4-tricarboxylic acid

Work with 2-Phosphonobutane-1,2,4-tricarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium 2-phosphono-1,2,4-butanetricarboxylate40372-66-5Salt

Similar compounds

2,2-Dimethylglutaric acid681-57-245 % similar Citric acid77-92-941 % similar 2,2-Dimethylsuccinic acid597-43-339 % similar 2,2-Difluorobutanedioic acid665-31-639 % similar 4,4,4-Trifluorobutanoic acid406-93-938 % similar Diammonium citrate3012-65-538 % similar Triammonium citrate3458-72-838 % similar 2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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