EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FCG8772UE3
EPA CompTox	DTXSID90227961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FCG8772UE3

EPA CompTox

DTXSID90227961


InChI Key	OSYHEIYTVIDDPX-UHFFFAOYSA-N
Smiles	CC(C)(COC(=O)CS)COC(=O)CS
InChI	InChI=1S/C9H16O4S2/c1-9(2,5-12-7(10)3-14)6-13-8(11)4-15/h14-15H,3-6H2,1-2H3

InChI Key

OSYHEIYTVIDDPX-UHFFFAOYSA-N

Smiles

CC(C)(COC(=O)CS)COC(=O)CS

InChI

InChI=1S/C9H16O4S2/c1-9(2,5-12-7(10)3-14)6-13-8(11)4-15/h14-15H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C9H16O4S2
Molecular Weight	252.05
AlogP	0.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H16O4S2

Molecular Weight

252.05

AlogP

0.96

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	77208-07-2
NORMAN SUSDAT
FDA SRS	FCG8772UE3
PubChem	96286
ChemSpider	86917.0

Resources

Reference

CAS NUMBER

77208-07-2

NORMAN SUSDAT

FDA SRS

FCG8772UE3

PubChem

96286

ChemSpider

86917.0

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-DIMETHYL-1,3-PROPANEDIYL BIS(MERCAPTOACETATE)

Structure

Physicochemical Descriptors

Cross References