EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20893416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20893416


InChI Key	NTPFJSYVROWMFR-UHFFFAOYSA-N
Smiles	O=C(OCCCCCCCCC=CCCCCCCCC)CCSCCC(=O)OCCCCCCCCC=CCCCCCCCC
InChI	InChI=1/C42H78O4S/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/h17-20H,3-16,21-40H2,1-2H3

InChI Key

NTPFJSYVROWMFR-UHFFFAOYSA-N

Smiles

O=C(OCCCCCCCCC=CCCCCCCCC)CCSCCC(=O)OCCCCCCCCC=CCCCCCCCC

InChI

InChI=1/C42H78O4S/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/h17-20H,3-16,21-40H2,1-2H3

Property Name	Value
Molecular Formula	C42H78O4S
Molecular Weight	678.56
AlogP	13.66
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	38.0
Polar Surface Area	52.6
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H78O4S

Molecular Weight

678.56

AlogP

13.66

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

38.0

Polar Surface Area

52.6

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	17043-10-6
NORMAN SUSDAT
PubChem	86919

Resources

Reference

CAS NUMBER

17043-10-6

NORMAN SUSDAT

PubChem

86919

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

(Z,Z)-DIOCTADEC-9-ENYL 3,3'-THIOBISPROPIONATE

Structure

Physicochemical Descriptors

Cross References