EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60205175

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60205175


InChI Key	ULEVDAVOVJCFSJ-UHFFFAOYSA-N
Smiles	OC(=O)c1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C7H5NO8S/c9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13/h1-2,9H,(H,10,11)(H,14,15,16)

InChI Key

ULEVDAVOVJCFSJ-UHFFFAOYSA-N

Smiles

OC(=O)c1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H5NO8S/c9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13/h1-2,9H,(H,10,11)(H,14,15,16)

Property Name	Value
Molecular Formula	C7H5N1O8S1
Molecular Weight	262.97
AlogP	0.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	155.04
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H5N1O8S1

Molecular Weight

262.97

AlogP

0.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

155.04

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56609-17-7
NORMAN SUSDAT
PubChem	92465
ChemSpider	83480.0

Resources

Reference

CAS NUMBER

56609-17-7

NORMAN SUSDAT

PubChem

92465

ChemSpider

83480.0

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-NITRO-5-SULPHOSALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References