Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23FP207VLY
EPA CompTox DTXSID101033188

Structure

InChI Key XLOPRKKSAJMMEW-SFYZADRCSA-N
Smiles CC(=CC1[C@@H](C(=O)O)C1(C)C)C
InChI
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4638-92-0
NORMAN SUSDAT
FDA SRS 23FP207VLY
PubChem 16747
ChemSpider 15876.0