EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NL596Q5670
EPA CompTox	DTXSID50162586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NL596Q5670

EPA CompTox

DTXSID50162586


InChI Key	UYZZHENGTKPYMN-UHFFFAOYSA-N
Smiles	[Na+].[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2cc(c(OC)cc2O)[S]([O-])(=O)=O
InChI	InChI=1S/C15H14O11S2/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24)

InChI Key

UYZZHENGTKPYMN-UHFFFAOYSA-N

Smiles

[Na+].[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2cc(c(OC)cc2O)[S]([O-])(=O)=O

InChI

InChI=1S/C15H14O11S2/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24)

Property Name	Value
Molecular Formula	C15H14O11S2
Molecular Weight	434.0
AlogP	0.84
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	184.73
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H14O11S2

Molecular Weight

434.0

AlogP

0.84

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

184.73

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	143982-77-8
NORMAN SUSDAT
FDA SRS	NL596Q5670
PubChem	154927
ChemSpider	136491.0

Resources

Reference

CAS NUMBER

143982-77-8

NORMAN SUSDAT

FDA SRS

NL596Q5670

PubChem

154927

ChemSpider

136491.0

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...

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Last update: Monday, 3 November 2025

2,2'-DIHYDROXY-4,4'-DIMETHOXYBENZOPHENONE-5,5'-DISULFONIC ACID

Structure

Physicochemical Descriptors

Cross References