EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8Q5P7M5R9
EPA CompTox	DTXSID70151654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8Q5P7M5R9

EPA CompTox

DTXSID70151654


InChI Key	PHZVGKMVVKFBCX-UHFFFAOYSA-N
Smiles	Nc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O
InChI	InChI=1S/C10H9NO6S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

InChI Key

PHZVGKMVVKFBCX-UHFFFAOYSA-N

Smiles

Nc1c2c(cccc2S(=O)(=O)O)c(cc1)S(=O)(=O)O

InChI

InChI=1S/C10H9NO6S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Property Name	Value
Molecular Formula	C10H9N1O6S2
Molecular Weight	302.99
AlogP	0.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	134.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H9N1O6S2

Molecular Weight

302.99

AlogP

0.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

134.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	117-55-5
NORMAN SUSDAT
FDA SRS	S8Q5P7M5R9
PubChem	8336
ChemSpider	8033.0

Resources

Reference

CAS NUMBER

117-55-5

NORMAN SUSDAT

FDA SRS

S8Q5P7M5R9

PubChem

8336

ChemSpider

8033.0

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

1,5-NAPHTHALENEDISULFONIC ACID, 4-AMINO-

Structure

Physicochemical Descriptors

Cross References