Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T62RL2NEGW
EPA CompTox DTXSID4047674

Structure

InChI Key UNYNVICDCJHOPO-UHFFFAOYNA-N
Smiles CC1OC(=O)C(=C1C)O
InChI
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/t4-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 28664-35-9
NORMAN SUSDAT
FDA SRS T62RL2NEGW
ChemSpider 56569.0