Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PG3201707P
EPA CompTox DTXSID80885392

Structure

InChI Key QJYOEDXNPLUUAR-UHFFFAOYSA-N
Smiles CCC1=C(O)C(=O)C(C)O1
InChI
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h4,9H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 1.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 27538-09-6
NORMAN SUSDAT
FDA SRS PG3201707P
PubChem 93111
ChemSpider 84057.0