EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401002150

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401002150


InChI Key	GJYVIYJLSWIBLM-UHFFFAOYSA-N
Smiles	N#CC(C1=CC=C(Cl)C=C1)C2=CC=C(N)C=C2Cl
InChI	InChI=1/C14H10Cl2N2/c15-10-3-1-9(2-4-10)13(8-17)12-6-5-11(18)7-14(12)16/h1-7,13H,18H2

InChI Key

GJYVIYJLSWIBLM-UHFFFAOYSA-N

Smiles

N#CC(C1=CC=C(Cl)C=C1)C2=CC=C(N)C=C2Cl

InChI

InChI=1/C14H10Cl2N2/c15-10-3-1-9(2-4-10)13(8-17)12-6-5-11(18)7-14(12)16/h1-7,13H,18H2

Property Name	Value
Molecular Formula	C14H10Cl2N2
Molecular Weight	276.02
AlogP	4.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.81
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10Cl2N2

Molecular Weight

276.02

AlogP

4.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.81

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	81720-94-7
NORMAN SUSDAT
PubChem	3019006

Resources

Reference

CAS NUMBER

81720-94-7

NORMAN SUSDAT

PubChem

3019006

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

(4-AMINO-2-CHLOROPHENYL)(4-CHLOROPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References