EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4W88LZM8VP
EPA CompTox	DTXSID20201097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4W88LZM8VP

EPA CompTox

DTXSID20201097


InChI Key	GDTUACILWWLIJF-UHFFFAOYSA-N
Smiles	COc1cccc(C=O)c1[N+](=O)[O-]
InChI	InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3

InChI Key

GDTUACILWWLIJF-UHFFFAOYSA-N

Smiles

COc1cccc(C=O)c1[N+](=O)[O-]

InChI

InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7N1O4
Molecular Weight	181.04
AlogP	1.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	69.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7N1O4

Molecular Weight

181.04

AlogP

1.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

69.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	53055-05-3
NORMAN SUSDAT
FDA SRS	4W88LZM8VP
PubChem	98867
ChemSpider	89298.0

Resources

Reference

CAS NUMBER

53055-05-3

NORMAN SUSDAT

FDA SRS

4W88LZM8VP

PubChem

98867

ChemSpider

89298.0

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

3-METHOXY-2-NITROBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References