Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5073458

Structure

InChI Key FJSKXQVRKZTKSI-UHFFFAOYSA-N
Smiles Cc1c(C)cco1
InChI
InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O1
Molecular Weight 96.06
AlogP 1.9
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 28802-49-5
NORMAN SUSDAT
PubChem 34337
ChemSpider 31628.0