EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M8BF21M04D
EPA CompTox	DTXSID70869646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M8BF21M04D

EPA CompTox

DTXSID70869646


InChI Key	AHLIZUWPYRQFHY-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)-c1nc([nH]c1Cl)C#N
InChI	InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)

InChI Key

AHLIZUWPYRQFHY-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)-c1nc([nH]c1Cl)C#N

InChI

InChI=1S/C11H8ClN3/c1-7-2-4-8(5-3-7)10-11(12)15-9(6-13)14-10/h2-5H,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C11H8Cl1N3
Molecular Weight	217.04
AlogP	2.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.47
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H8Cl1N3

Molecular Weight

217.04

AlogP

2.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

52.47

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	120118-14-1
NORMAN SUSDAT
FDA SRS	M8BF21M04D
PubChem	10910992
ChemSpider	9086249.0

Resources

Reference

CAS NUMBER

120118-14-1

NORMAN SUSDAT

FDA SRS

M8BF21M04D

PubChem

10910992

ChemSpider

9086249.0

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

1H-IMIDAZOLE-2-CARBONITRILE, 5-CHLORO-4-(4-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References