EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DX88CHD4DD
EPA CompTox	DTXSID20180575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DX88CHD4DD

EPA CompTox

DTXSID20180575


InChI Key	YYGZWQNDFRCZIF-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(S)c(cc1S)C(=O)O
InChI	InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)

InChI Key

YYGZWQNDFRCZIF-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(S)c(cc1S)C(=O)O

InChI

InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H6O4S2
Molecular Weight	229.97
AlogP	1.66
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6O4S2

Molecular Weight

229.97

AlogP

1.66

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	25906-66-5
NORMAN SUSDAT
FDA SRS	DX88CHD4DD
PubChem	117659
ChemSpider	104748.0

Resources

Reference

CAS NUMBER

25906-66-5

NORMAN SUSDAT

FDA SRS

DX88CHD4DD

PubChem

117659

ChemSpider

104748.0

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

2,5-DIMERCAPTOTEREPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References