Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30703815

Structure

InChI Key VUWMBIAOLDXLOZ-SJEOTZHBSA-N
Smiles Cl.CN=C1/CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
InChI
InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17+/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15Cl2N1
Molecular Weight 303.06
AlogP 5.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 79617-99-5
NORMAN SUSDAT
ChemSpider 5014.0