EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X27G052788
EPA CompTox	DTXSID10163933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X27G052788

EPA CompTox

DTXSID10163933


InChI Key	JMEJOUCPQDFPFK-UHFFFAOYSA-N
Smiles	NC(=Nc1ccc(Cl)cc1)NC#N
InChI	InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)

InChI Key

JMEJOUCPQDFPFK-UHFFFAOYSA-N

Smiles

NC(=Nc1ccc(Cl)cc1)NC#N

InChI

InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)

Property Name	Value
Molecular Formula	C8H7Cl1N4
Molecular Weight	194.04
AlogP	1.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	71.7
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7Cl1N4

Molecular Weight

194.04

AlogP

1.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

71.7

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1482-62-8
NORMAN SUSDAT
FDA SRS	X27G052788
PubChem	15140
ChemSpider	14411.0

Resources

Reference

CAS NUMBER

1482-62-8

NORMAN SUSDAT

FDA SRS

X27G052788

PubChem

15140

ChemSpider

14411.0

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

1-(4-CHLOROPHENYL)-3-CYANOGUANIDINE

Structure

Physicochemical Descriptors

Cross References