EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XS2FJ5BFL5
EPA CompTox	DTXSID00210602

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XS2FJ5BFL5

EPA CompTox

DTXSID00210602


InChI Key	AFVVQKCFSIFDER-UHFFFAOYSA-N
Smiles	Oc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)O
InChI	InChI=1S/C6H5NO6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,11,12,13)

InChI Key

AFVVQKCFSIFDER-UHFFFAOYSA-N

Smiles

Oc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C6H5NO6S/c8-5-2-1-4(7(9)10)3-6(5)14(11,12)13/h1-3,8H,(H,11,12,13)

Property Name	Value
Molecular Formula	C6H5N1O6S1
Molecular Weight	218.98
AlogP	0.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	117.74
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H5N1O6S1

Molecular Weight

218.98

AlogP

0.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

117.74

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	616-59-1
NORMAN SUSDAT
FDA SRS	XS2FJ5BFL5
PubChem	69225
ChemSpider	62438.0

Resources

Reference

CAS NUMBER

616-59-1

NORMAN SUSDAT

FDA SRS

XS2FJ5BFL5

PubChem

69225

ChemSpider

62438.0

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-HYDROXY-5-NITROBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References