EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	B40A12D0GL
EPA CompTox	DTXSID3027299

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

B40A12D0GL

EPA CompTox

DTXSID3027299


InChI Key	PWWSSIYVTQUJQQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(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

PWWSSIYVTQUJQQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(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	C42H82O4S1
Molecular Weight	682.59
AlogP	14.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	40.0
Polar Surface Area	52.6
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H82O4S1

Molecular Weight

682.59

AlogP

14.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

40.0

Polar Surface Area

52.6

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	693-36-7
NORMAN SUSDAT
FDA SRS	B40A12D0GL
PubChem	12738
ChemSpider	12215.0

Resources

Reference

CAS NUMBER

693-36-7

NORMAN SUSDAT

FDA SRS

B40A12D0GL

PubChem

12738

ChemSpider

12215.0

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

DISTEARYL THIODIPROPIONATE

Structure

Physicochemical Descriptors

Cross References