EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZN32XUS6YE
EPA CompTox	DTXSID10212955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZN32XUS6YE

EPA CompTox

DTXSID10212955


InChI Key	DMYHTSZRAULBDW-UHFFFAOYSA-N
Smiles	Oc1cc2cc(cc(O)c2cc1)S(=O)(=O)O
InChI	InChI=1S/C10H8O5S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,11-12H,(H,13,14,15)

InChI Key

DMYHTSZRAULBDW-UHFFFAOYSA-N

Smiles

Oc1cc2cc(cc(O)c2cc1)S(=O)(=O)O

InChI

InChI=1S/C10H8O5S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,11-12H,(H,13,14,15)

Property Name	Value
Molecular Formula	C10H8O5S1
Molecular Weight	240.01
AlogP	1.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	94.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H8O5S1

Molecular Weight

240.01

AlogP

1.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

94.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6357-94-4
NORMAN SUSDAT
FDA SRS	ZN32XUS6YE
PubChem	80675
ChemSpider	72860.0

Resources

Reference

CAS NUMBER

6357-94-4

NORMAN SUSDAT

FDA SRS

ZN32XUS6YE

PubChem

80675

ChemSpider

72860.0

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

4,7-DIHYDROXYNAPHTHALENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References