EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60185862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60185862


InChI Key	UCZSXRHVXKAGFU-UHFFFAOYSA-N
Smiles	Cc1nc2c(o1)ccc(c2)[N+](=O)[O-]
InChI	InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3

InChI Key

UCZSXRHVXKAGFU-UHFFFAOYSA-N

Smiles

Cc1nc2c(o1)ccc(c2)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6N2O3
Molecular Weight	178.04
AlogP	2.04
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	69.17
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6N2O3

Molecular Weight

178.04

AlogP

2.04

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

69.17

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	32046-51-8
NORMAN SUSDAT
PubChem	737587
ChemSpider	644621.0

Resources

Reference

CAS NUMBER

32046-51-8

NORMAN SUSDAT

PubChem

737587

ChemSpider

644621.0

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

2-METHYL-5-NITROBENZOXAZOLE

Structure

Physicochemical Descriptors

Cross References