2-hydroxypropanedioate

• ChemBase ID: 3336
• Molecular Formular: C3H2O5--
• Molecular Mass: 118.04498
• Monoisotopic Mass: 117.99022316
• SMILES: OC(C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
• InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanedioate
• IUPAC Traditional name: tartronate
• Synonyms: Tartronate

Database IDs

• PubChem SID: 46506347; 160966777
• PubChem CID: 44

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.156504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.957816
• LogD (pH = 7.4): -7.1287737
• Log P: -1.0462757
• Molar Refractivity: 42.0002 cm^3
• Polarizability: 8.12544 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.92
• LOG S: 0.55
• Solubility (Water): 5.42e+02 g/l

DETAILS

DrugBank - DB03680

Drug information: experimental