EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HM6MV7MW8N
EPA CompTox	DTXSID6065347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HM6MV7MW8N

EPA CompTox

DTXSID6065347


InChI Key	HRBBUEDJKCLTQE-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)cc2n[nH]nc12
InChI	InChI=1S/C6H3ClN4O2/c7-3-1-4-6(9-10-8-4)5(2-3)11(12)13/h1-2H,(H,8,9,10)

InChI Key

HRBBUEDJKCLTQE-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)cc2n[nH]nc12

InChI

InChI=1S/C6H3ClN4O2/c7-3-1-4-6(9-10-8-4)5(2-3)11(12)13/h1-2H,(H,8,9,10)

Property Name	Value
Molecular Formula	C6H3Cl1N4O2
Molecular Weight	197.99
AlogP	1.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	84.71
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H3Cl1N4O2

Molecular Weight

197.99

AlogP

1.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

84.71

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13091-80-0
NORMAN SUSDAT
FDA SRS	HM6MV7MW8N
PubChem	83130
ChemSpider	74998.0

Resources

Reference

CAS NUMBER

13091-80-0

NORMAN SUSDAT

FDA SRS

HM6MV7MW8N

PubChem

83130

ChemSpider

74998.0

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...

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

Last update: Monday, 3 November 2025

1H-BENZOTRIAZOLE, 6-CHLORO-4-NITRO-

Structure

Physicochemical Descriptors

Cross References