EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2074748

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2074748


InChI Key	JGLKESSHJGLOFL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSCCC(=O)Oc1c(cc(Sc2cc(c(O)cc2C)C(C)(C)C)c(C)c1)C(C)(C)C
InChI	InChI=1S/C37H58O3S2/c1-10-11-12-13-14-15-16-17-18-19-21-41-22-20-35(39)40-32-24-28(3)34(26-30(32)37(7,8)9)42-33-25-29(36(4,5)6)31(38)23-27(33)2/h23-26,38H,10-22H2,1-9H3

InChI Key

JGLKESSHJGLOFL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C37H58O3S2/c1-10-11-12-13-14-15-16-17-18-19-21-41-22-20-35(39)40-32-24-28(3)34(26-30(32)37(7,8)9)42-33-25-29(36(4,5)6)31(38)23-27(33)2/h23-26,38H,10-22H2,1-9H3

Property Name	Value
Molecular Formula	C37H58O3S2
Molecular Weight	614.38
AlogP	11.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	46.53
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C37H58O3S2

Molecular Weight

614.38

AlogP

11.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

46.53

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	69075-62-3
NORMAN SUSDAT
PubChem	16205215
ChemSpider	17333441.0

Resources

Reference

CAS NUMBER

69075-62-3

NORMAN SUSDAT

PubChem

16205215

ChemSpider

17333441.0

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

PROPANOIC ACID, 3-(DODECYLTHIO)-, 2-(1,1-DIMETHYLETHYL)-4-[[5-(1,1-DIMETHYLETHYL)-4-HYDROXY-2-METHYLPHENYL]THIO]-5-METHYLPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References