EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	73W96524XT
EPA CompTox	DTXSID10183570

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

73W96524XT

EPA CompTox

DTXSID10183570


InChI Key	SZNQDPUZKFSCNG-UHFFFAOYSA-N
Smiles	Cc1cc(=O)oc2c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2
InChI	InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)

InChI Key

SZNQDPUZKFSCNG-UHFFFAOYSA-N

Smiles

Cc1cc(=O)oc2c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2

InChI

InChI=1S/C10H8O10S2/c1-5-2-10(11)18-7-4-9(20-22(15,16)17)8(3-6(5)7)19-21(12,13)14/h2-4H,1H3,(H,12,13,14)(H,15,16,17)

Property Name	Value
Molecular Formula	C10H8O10S2
Molecular Weight	351.96
AlogP	0.46
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	157.41
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H8O10S2

Molecular Weight

351.96

AlogP

0.46

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

157.41

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	29334-07-4
NORMAN SUSDAT
FDA SRS	73W96524XT
PubChem	13963
ChemSpider	13357.0

Resources

Reference

CAS NUMBER

29334-07-4

NORMAN SUSDAT

FDA SRS

73W96524XT

PubChem

13963

ChemSpider

13357.0

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

SULMARIN

Structure

Physicochemical Descriptors

Cross References