Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070697

Structure

InChI Key HIYNTTVIYPASAN-UHFFFAOYSA-N
Smiles CC1(C)CC(CC(C)(C)N1)C(=O)Cl
InChI
InChI=1S/C10H18ClNO/c1-9(2)5-7(8(11)13)6-10(3,4)12-9/h7,12H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18Cl1N1O1
Molecular Weight 203.11
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.1
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67846-00-8
NORMAN SUSDAT
PubChem 105779
ChemSpider 95336.0