EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80169962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80169962


InChI Key	PEFKYEIJIGWGBJ-UHFFFAOYSA-N
Smiles	Nc1cc(c2cc(cc(c2c1)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O
InChI	InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)

InChI Key

PEFKYEIJIGWGBJ-UHFFFAOYSA-N

Smiles

Nc1cc(c2cc(cc(c2c1)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)

Property Name	Value
Molecular Formula	C10H8N2O8S2
Molecular Weight	347.97
AlogP	0.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	177.9
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H8N2O8S2

Molecular Weight

347.97

AlogP

0.82

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

177.9

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	17527-17-2
NORMAN SUSDAT
PubChem	87148
ChemSpider	78613.0

Resources

Reference

CAS NUMBER

17527-17-2

NORMAN SUSDAT

PubChem

87148

ChemSpider

78613.0

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-7-NITRONAPHTHALENE-1,5-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References