EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E5B7C16LFK
EPA CompTox	DTXSID80875354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E5B7C16LFK

EPA CompTox

DTXSID80875354


InChI Key	WRGOVNKNTPWHLZ-UHFFFAOYSA-N
Smiles	O=C1OC=2C=CC=CC2C(O)=C1C(C=3SC(Cl)=CC3)CC(O)C4=CC=C(Cl)C=C4
InChI	InChI=1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2

InChI Key

WRGOVNKNTPWHLZ-UHFFFAOYSA-N

Smiles

O=C1OC=2C=CC=CC2C(O)=C1C(C=3SC(Cl)=CC3)CC(O)C4=CC=C(Cl)C=C4

InChI

InChI=1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2

Property Name	Value
Molecular Formula	C22H16Cl2O4S
Molecular Weight	446.01
AlogP	6.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	70.67
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H16Cl2O4S

Molecular Weight

446.01

AlogP

6.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

70.67

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	22619-35-8
NORMAN SUSDAT
FDA SRS	E5B7C16LFK
PubChem	54708299

Resources

Reference

CAS NUMBER

22619-35-8

NORMAN SUSDAT

FDA SRS

E5B7C16LFK

PubChem

54708299

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

TIOCLOMAROL

Structure

Physicochemical Descriptors

Cross References