EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3896742GVE
EPA CompTox	DTXSID201275822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3896742GVE

EPA CompTox

DTXSID201275822


InChI Key	BCINLNFBTLIGBU-UHFFFAOYSA-N
Smiles	Clc1cc(ccc1C#N)-c1ccn[nH]1
InChI	InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)

InChI Key

BCINLNFBTLIGBU-UHFFFAOYSA-N

Smiles

Clc1cc(ccc1C#N)-c1ccn[nH]1

InChI

InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)

Property Name	Value
Molecular Formula	C10H6Cl1N3
Molecular Weight	203.03
AlogP	2.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.47
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H6Cl1N3

Molecular Weight

203.03

AlogP

2.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

52.47

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1297537-37-1
NORMAN SUSDAT
FDA SRS	3896742GVE
PubChem	67170102
ChemSpider	57421273.0

Resources

Reference

CAS NUMBER

1297537-37-1

NORMAN SUSDAT

FDA SRS

3896742GVE

PubChem

67170102

ChemSpider

57421273.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-CHLORO-4-(1H-PYRAZOL-3-YL)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References