Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LZM50UCC5Y
EPA CompTox DTXSID6047072

Structure

InChI Key LDRWAWZXDDBHTG-UHFFFAOYSA-N
Smiles CC1=CC(O)CC(C)(C)C1
InChI
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.11
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 470-99-5
NORMAN SUSDAT
FDA SRS LZM50UCC5Y
PubChem 79016
ChemSpider 71349.0