EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61UQ98597T
EPA CompTox	DTXSID10201086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61UQ98597T

EPA CompTox

DTXSID10201086


InChI Key	HTYFFCPFVMJTKM-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N=C(N)N=C(N)N)Cl
InChI	InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

InChI Key

HTYFFCPFVMJTKM-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1N=C(N)N=C(N)N)Cl

InChI

InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

Property Name	Value
Molecular Formula	C8H10Cl1N5
Molecular Weight	211.06
AlogP	1.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	97.78
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H10Cl1N5

Molecular Weight

211.06

AlogP

1.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

97.78

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5304-59-6
NORMAN SUSDAT
FDA SRS	61UQ98597T
PubChem	19933
ChemSpider	18774.0

Resources

Reference

CAS NUMBER

5304-59-6

NORMAN SUSDAT

FDA SRS

61UQ98597T

PubChem

19933

ChemSpider

18774.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-CHLOROPHENYLBIGUANIDE

Structure

Physicochemical Descriptors

Cross References