EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VYP8KK669F
EPA CompTox	DTXSID20232169

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VYP8KK669F

EPA CompTox

DTXSID20232169


InChI Key	JFTUSFFYSRNFBA-UHFFFAOYSA-N
Smiles	Nc1c(O)c(cc(c1)[N+](=O)[O-])C(=O)O
InChI	InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)

InChI Key

JFTUSFFYSRNFBA-UHFFFAOYSA-N

Smiles

Nc1c(O)c(cc(c1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)

Property Name	Value
Molecular Formula	C7H6N2O5
Molecular Weight	198.03
AlogP	0.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	126.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N2O5

Molecular Weight

198.03

AlogP

0.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

126.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	831-51-6
NORMAN SUSDAT
FDA SRS	VYP8KK669F
PubChem	5095842
ChemSpider	4271595.0

Resources

Reference

CAS NUMBER

831-51-6

NORMAN SUSDAT

FDA SRS

VYP8KK669F

PubChem

5095842

ChemSpider

4271595.0

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-AMINO-5-NITROSALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References