EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5995F5R8Y9
EPA CompTox	DTXSID3059470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5995F5R8Y9

EPA CompTox

DTXSID3059470


InChI Key	DOBIZWYVJFIYOV-UHFFFAOYSA-N
Smiles	Oc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)

InChI Key

DOBIZWYVJFIYOV-UHFFFAOYSA-N

Smiles

Oc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)

Property Name	Value
Molecular Formula	C10H8O7S2
Molecular Weight	303.97
AlogP	1.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	128.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H8O7S2

Molecular Weight

303.97

AlogP

1.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

128.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	118-32-1
NORMAN SUSDAT
FDA SRS	5995F5R8Y9
PubChem	67041
ChemSpider	60392.0

Resources

Reference

CAS NUMBER

118-32-1

NORMAN SUSDAT

FDA SRS

5995F5R8Y9

PubChem

67041

ChemSpider

60392.0

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

1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-

Structure

Physicochemical Descriptors

Cross References