EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5YZ47N4AR5
EPA CompTox	DTXSID90167116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5YZ47N4AR5

EPA CompTox

DTXSID90167116


InChI Key	QEHVRGACCVLLNN-UHFFFAOYSA-N
Smiles	COc1cc(N)c(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3

InChI Key

QEHVRGACCVLLNN-UHFFFAOYSA-N

Smiles

COc1cc(N)c(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3

Property Name	Value
Molecular Formula	C7H8N2O3
Molecular Weight	168.05
AlogP	1.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	78.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8N2O3

Molecular Weight

168.05

AlogP

1.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

78.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	16133-49-6
NORMAN SUSDAT
FDA SRS	5YZ47N4AR5
PubChem	85300
ChemSpider	76929.0

Resources

Reference

CAS NUMBER

16133-49-6

NORMAN SUSDAT

FDA SRS

5YZ47N4AR5

PubChem

85300

ChemSpider

76929.0

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

5METHOXY-2-NITROANILINE

Structure

Physicochemical Descriptors

Cross References