EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30886197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30886197


InChI Key	BLJQWZOMWAIKOE-UHFFFAOYSA-N
Smiles	O=C(OCCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CCSCCC(=O)OCCC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C
InChI	InChI=1/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-17-43-31(39)15-19-45-20-16-32(40)44-18-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3

InChI Key

BLJQWZOMWAIKOE-UHFFFAOYSA-N

Smiles

O=C(OCCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CCSCCC(=O)OCCC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C

InChI

InChI=1/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-17-43-31(39)15-19-45-20-16-32(40)44-18-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3

Property Name	Value
Molecular Formula	C38H58O6S
Molecular Weight	642.4
AlogP	8.67
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	93.06
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C38H58O6S

Molecular Weight

642.4

AlogP

8.67

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

93.06

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	56525-25-8
NORMAN SUSDAT
PubChem	108783

Resources

Reference

CAS NUMBER

56525-25-8

NORMAN SUSDAT

PubChem

108783

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

BIS[2-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]ETHYL] 3,3'-THIOBISPROPIONATE

Structure

Physicochemical Descriptors

Cross References