EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80222263

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80222263


InChI Key	KZGUOWQZNAJJOW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C
InChI	InChI=1S/C39H62O3S2/c1-10-11-12-13-14-15-16-17-18-19-20-21-23-43-24-22-37(41)42-34-26-30(3)36(28-32(34)39(7,8)9)44-35-27-31(38(4,5)6)33(40)25-29(35)2/h25-28,40H,10-24H2,1-9H3

InChI Key

KZGUOWQZNAJJOW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C

InChI

InChI=1S/C39H62O3S2/c1-10-11-12-13-14-15-16-17-18-19-20-21-23-43-24-22-37(41)42-34-26-30(3)36(28-32(34)39(7,8)9)44-35-27-31(38(4,5)6)33(40)25-29(35)2/h25-28,40H,10-24H2,1-9H3

Property Name	Value
Molecular Formula	C39H62O3S2
Molecular Weight	642.41
AlogP	12.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	46.53
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H62O3S2

Molecular Weight

642.41

AlogP

12.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

46.53

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	71982-41-7
NORMAN SUSDAT
PubChem	16205260
ChemSpider	17333483.0

Resources

Reference

CAS NUMBER

71982-41-7

NORMAN SUSDAT

PubChem

16205260

ChemSpider

17333483.0

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-(1,1-DIMETHYLETHYL)-4-((5-(1,1-DIMETHYLETHYL)-4-HYDROXY-2-METHYLPHENYL)THIO)-5-METHYLPHENYL 3-(TETRADECYLTHIO)PROPIONATE

Structure

Physicochemical Descriptors

Cross References