EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S75GE4B24J
EPA CompTox	DTXSID70212198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S75GE4B24J

EPA CompTox

DTXSID70212198


InChI Key	UTMDJGPRCLQPBT-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc2n[nH]nc12
InChI	InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)

InChI Key

UTMDJGPRCLQPBT-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc2n[nH]nc12

InChI

InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)

Property Name	Value
Molecular Formula	C6H4N4O2
Molecular Weight	164.03
AlogP	0.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	84.71
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4N4O2

Molecular Weight

164.03

AlogP

0.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

84.71

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6299-39-4
NORMAN SUSDAT
FDA SRS	S75GE4B24J
PubChem	80533
ChemSpider	72732.0

Resources

Reference

CAS NUMBER

6299-39-4

NORMAN SUSDAT

FDA SRS

S75GE4B24J

PubChem

80533

ChemSpider

72732.0

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-NITRO-1H-BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References