EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A51HJM3XSU
EPA CompTox	DTXSID3046081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A51HJM3XSU

EPA CompTox

DTXSID3046081


InChI Key	SHOKWSLXDAIZPP-UHFFFAOYSA-N
Smiles	CC(C)c1cc(c(C)cc1OI)c1cc(C(C)C)c(OI)cc1C
InChI	InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3

InChI Key

SHOKWSLXDAIZPP-UHFFFAOYSA-N

Smiles

CC(C)c1cc(c(C)cc1OI)c1cc(C(C)C)c(OI)cc1C

InChI

InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3

Property Name	Value
Molecular Formula	C20H24I2O2
Molecular Weight	549.99
AlogP	7.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H24I2O2

Molecular Weight

549.99

AlogP

7.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	552-22-7
NORMAN SUSDAT
FDA SRS	A51HJM3XSU
PubChem	11088
ChemSpider	10617.0

Resources

Reference

CAS NUMBER

552-22-7

NORMAN SUSDAT

FDA SRS

A51HJM3XSU

PubChem

11088

ChemSpider

10617.0

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

THYMOL IODIDE

Structure

Physicochemical Descriptors

Cross References