Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TS4J3KZN8P
EPA CompTox DTXSID1027554

Structure

InChI Key FWVNWTNCNWRCOU-UHFFFAOYNA-N
Smiles CC(C)(C)C(O)C(=O)O
InChI
InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP 0.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4026-20-4
NORMAN SUSDAT
FDA SRS TS4J3KZN8P
ChemSpider 96480.0