EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7ZW7UB5PK
EPA CompTox	DTXSID20214884

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7ZW7UB5PK

EPA CompTox

DTXSID20214884


InChI Key	AALDANJLYWODLY-UHFFFAOYSA-N
Smiles	CC(C)c1cc(Cl)c(C)c(Sc2c(C)c(Cl)cc(C(C)C)c2O)c1O
InChI	InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3

InChI Key

AALDANJLYWODLY-UHFFFAOYSA-N

Smiles

CC(C)c1cc(Cl)c(C)c(Sc2c(C)c(Cl)cc(C(C)C)c2O)c1O

InChI

InChI=1S/C20H24Cl2O2S/c1-9(2)13-7-15(21)11(5)19(17(13)23)25-20-12(6)16(22)8-14(10(3)4)18(20)24/h7-10,23-24H,1-6H3

Property Name	Value
Molecular Formula	C20H24Cl2O2S1
Molecular Weight	398.09
AlogP	7.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24Cl2O2S1

Molecular Weight

398.09

AlogP

7.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	64633-23-4
NORMAN SUSDAT
FDA SRS	C7ZW7UB5PK
PubChem	6454926
ChemSpider	4957218.0

Resources

Reference

CAS NUMBER

64633-23-4

NORMAN SUSDAT

FDA SRS

C7ZW7UB5PK

PubChem

6454926

ChemSpider

4957218.0

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...

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Last update: Monday, 3 November 2025

2,2'-THIOBIS(4-CHLORO-6-ISOPROPYL-M-CRESOL)

Structure

Physicochemical Descriptors

Cross References