EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MMT2K8VW9V
EPA CompTox	DTXSID4021002

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MMT2K8VW9V

EPA CompTox

DTXSID4021002


InChI Key	AMTRFSFECFPSHF-UHFFFAOYSA-N
Smiles	CN(N=O)C1=CC=C(C=C1)[N+]([O-])=O
InChI	InChI=1S/C7H7N3O3/c1-9(8-11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3

InChI Key

AMTRFSFECFPSHF-UHFFFAOYSA-N

Smiles

CN(N=O)C1=CC=C(C=C1)[N+]([O-])=O

InChI

InChI=1S/C7H7N3O3/c1-9(8-11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7N3O3
Molecular Weight	181.05
AlogP	1.71
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	75.81
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H7N3O3

Molecular Weight

181.05

AlogP

1.71

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

75.81

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	943-41-9
NORMAN SUSDAT
FDA SRS	MMT2K8VW9V

Resources

Reference

CAS NUMBER

943-41-9

NORMAN SUSDAT

FDA SRS

MMT2K8VW9V

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, 23^rd March 2026

N-NITROSO-N-METHYL-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References