Fosfomycin calcium

C₃H₅CaO₄PCAS 26472-47-9176.12 g/mol

Open in Covalent MOL file

Epoxide Ether Phosphonate

Properties

Molecular formula: C₃H₅CaO₄P
Molar mass: 176.12 g/mol
Exact mass: 175.9551 Da
logP: -1.74Crippen estimate
Polar surface area: 75.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

Identifiers

CAS number

26472-47-9

SMILES

C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Ca+2]

InChIKey

YMZJBJPWTXJQMR-LJUKVTEVSA-L

InChI

InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1

Weigh it out

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

Work with Fosfomycin calcium

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.

Fosfomycin23155-02-4Free acid Fosfomycin tromethamine78964-85-9Salt Fosfomycin sodium26016-99-9Salt Fosfomycin calcium26016-98-8

Similar compounds

Calcium pyrophosphate7790-76-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook