EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4PP0E8KPO
EPA CompTox	DTXSID3020839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4PP0E8KPO

EPA CompTox

DTXSID3020839


InChI Key	FMGUJLASXUBMOP-UHFFFAOYSA-N
Smiles	CN(N=O)c1ccc(cc1)N=O
InChI	InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3

InChI Key

FMGUJLASXUBMOP-UHFFFAOYSA-N

Smiles

CN(N=O)c1ccc(cc1)N=O

InChI

InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7N3O2
Molecular Weight	165.05
AlogP	2.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	62.1
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H7N3O2

Molecular Weight

165.05

AlogP

2.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

62.1

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	99-80-9
NORMAN SUSDAT
FDA SRS	B4PP0E8KPO
PubChem	60991
ChemSpider	54952.0

Resources

Reference

CAS NUMBER

99-80-9

NORMAN SUSDAT

FDA SRS

B4PP0E8KPO

PubChem

60991

ChemSpider

54952.0

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

N-METHYL-N,4-DINITROSOANILINE

Structure

Physicochemical Descriptors

Cross References