EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C6E8Y03ZJN
EPA CompTox	DTXSID9020089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C6E8Y03ZJN

EPA CompTox

DTXSID9020089


InChI Key	IMHBYKMAHXWHRP-UHFFFAOYSA-N
Smiles	Clc1ccccc1Nc1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

InChI Key

IMHBYKMAHXWHRP-UHFFFAOYSA-N

Smiles

Clc1ccccc1Nc1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

Property Name	Value
Molecular Formula	C9H5Cl3N4
Molecular Weight	273.96
AlogP	3.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	53.93
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H5Cl3N4

Molecular Weight

273.96

AlogP

3.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

53.93

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	101-05-3
NORMAN SUSDAT
FDA SRS	C6E8Y03ZJN
PubChem	7541
ChemSpider	7260.0

Resources

Reference

CAS NUMBER

101-05-3

NORMAN SUSDAT

FDA SRS

C6E8Y03ZJN

PubChem

7541

ChemSpider

7260.0

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

ANILAZINE

Structure

Physicochemical Descriptors

Cross References