EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48SN4K3W0E
EPA CompTox	DTXSID0049026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48SN4K3W0E

EPA CompTox

DTXSID0049026


InChI Key	YRZQHIVOIFJEEE-UHFFFAOYSA-N
Smiles	Nc1ncnc(Nc2ccc(Cl)cc2)n1
InChI	InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)

InChI Key

YRZQHIVOIFJEEE-UHFFFAOYSA-N

Smiles

Nc1ncnc(Nc2ccc(Cl)cc2)n1

InChI

InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)

Property Name	Value
Molecular Formula	C9H8Cl1N5
Molecular Weight	221.05
AlogP	1.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	77.45
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H8Cl1N5

Molecular Weight

221.05

AlogP

1.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

77.45

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	500-42-5
NORMAN SUSDAT
FDA SRS	48SN4K3W0E
PubChem	10374
ChemSpider	9946.0

Resources

Reference

CAS NUMBER

500-42-5

NORMAN SUSDAT

FDA SRS

48SN4K3W0E

PubChem

10374

ChemSpider

9946.0

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

CHLORAZANIL

Structure

Physicochemical Descriptors

Cross References