Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ACB4UMK7V3
EPA CompTox DTXSID1068560

Structure

InChI Key NEKGDYGTJYCIRI-UHFFFAOYSA-N
Smiles CCCCCCCCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C15H21ClO/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21Cl1O1
Molecular Weight 252.13
AlogP 4.97
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 50606-97-8
NORMAN SUSDAT
FDA SRS ACB4UMK7V3
PubChem 170865
ChemSpider 149383.0