Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6LB5RD2XU4
EPA CompTox DTXSID2066191

Structure

InChI Key LQMDOONLLAJAPZ-UHFFFAOYSA-N
Smiles OC1(CCCC1)C#C
InChI
InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O1
Molecular Weight 110.07
AlogP 0.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 17356-19-3
NORMAN SUSDAT
FDA SRS 6LB5RD2XU4
PubChem 87074
ChemSpider 78543.0