EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Persistent mobile and Toxic Substances
Molecule Category	Free-form
UNII	DPU26P1846
EPA CompTox	DTXSID0038700

Keyword(s):

Drinking Water Chemicals ; Persistent mobile and Toxic Substances

Molecule Category

Free-form

UNII

DPU26P1846

EPA CompTox

DTXSID0038700


InChI Key	GVBHRNIWBGTNQA-UHFFFAOYSA-N
Smiles	COc1cc(ccc1N)[N+]([O-])=O
InChI	InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

InChI Key

GVBHRNIWBGTNQA-UHFFFAOYSA-N

Smiles

COc1cc(ccc1N)[N+]([O-])=O

InChI

InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/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	97-52-9
NORMAN SUSDAT
FDA SRS	DPU26P1846
PubChem	7337
ChemSpider	7060.0

Resources

Reference

CAS NUMBER

97-52-9

NORMAN SUSDAT

FDA SRS

DPU26P1846

PubChem

7337

ChemSpider

7060.0

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-METHOXY-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References