Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 592DXD68ZG
EPA CompTox DTXSID00195122

Structure

InChI Key CPLJMYOQYRCCBY-UHFFFAOYSA-N
Smiles CCCc1ccco1
InChI
InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O1
Molecular Weight 110.07
AlogP 2.23
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 13.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4229-91-8
NORMAN SUSDAT
FDA SRS 592DXD68ZG
PubChem 77907
ChemSpider 70298.0