EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60958952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60958952


InChI Key	KBWXJZXYNPXORC-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2N3C=NN=C3CCl
InChI	InChI=1/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2

InChI Key

KBWXJZXYNPXORC-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2N3C=NN=C3CCl

InChI

InChI=1/C16H11Cl2N3O/c17-9-15-20-19-10-21(15)14-7-6-12(18)8-13(14)16(22)11-4-2-1-3-5-11/h1-8,10H,9H2

Property Name	Value
Molecular Formula	C16H11Cl2N3O
Molecular Weight	331.03
AlogP	3.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	47.78
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H11Cl2N3O

Molecular Weight

331.03

AlogP

3.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

47.78

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	37945-06-5
NORMAN SUSDAT
PubChem	11970484

Resources

Reference

CAS NUMBER

37945-06-5

NORMAN SUSDAT

PubChem

11970484


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

[5-CHLORO-2-[3-(CHLOROMETHYL)-4H-1,2,4-TRIAZOL-4-YL]PHENYL] PHENYL KETONE

Structure

Physicochemical Descriptors

Cross References