EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VA926Z93IF
EPA CompTox	DTXSID8022290

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VA926Z93IF

EPA CompTox

DTXSID8022290


InChI Key	XLYPHUGUKGMURE-UHFFFAOYSA-N
Smiles	Oc1cc(C=O)c(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H

InChI Key

XLYPHUGUKGMURE-UHFFFAOYSA-N

Smiles

Oc1cc(C=O)c(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H

Property Name	Value
Molecular Formula	C7H5N1O4
Molecular Weight	167.02
AlogP	1.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H5N1O4

Molecular Weight

167.02

AlogP

1.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	42454-06-8
NORMAN SUSDAT
FDA SRS	VA926Z93IF
PubChem	39211
ChemSpider	5309.0

Resources

Reference

CAS NUMBER

42454-06-8

NORMAN SUSDAT

FDA SRS

VA926Z93IF

PubChem

39211

ChemSpider

5309.0

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

5-HYDROXY-2-NITROBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References