EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T9J5BTX8UT
EPA CompTox	DTXSID0064462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T9J5BTX8UT

EPA CompTox

DTXSID0064462


InChI Key	XPNWIWHUGHAVLC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C42H82O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-48-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

InChI Key

XPNWIWHUGHAVLC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H82O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-48-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

Property Name	Value
Molecular Formula	C42H82O4S2
Molecular Weight	714.57
AlogP	14.76
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	41.0
Polar Surface Area	52.6
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H82O4S2

Molecular Weight

714.57

AlogP

14.76

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

41.0

Polar Surface Area

52.6

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	6729-96-0
NORMAN SUSDAT
FDA SRS	T9J5BTX8UT
PubChem	81216
ChemSpider	73274.0

Resources

Reference

CAS NUMBER

6729-96-0

NORMAN SUSDAT

FDA SRS

T9J5BTX8UT

PubChem

81216

ChemSpider

73274.0

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

DISTEARYL 3,3'-DITHIOPROPIONATE

Structure

Physicochemical Descriptors

Cross References