Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70863447

Structure

InChI Key RCRVMCSPZAMFKV-UHFFFAOYSA-N
Smiles CC1(C)C2CC1C(CCO)CC2
InChI
InChI=1S/C11H20O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h8-10,12H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 2.44
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 266689-70-7
NORMAN SUSDAT
PubChem 107330
ChemSpider 96594.0