EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WHU2JM6SR3
EPA CompTox	DTXSID40222163

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WHU2JM6SR3

EPA CompTox

DTXSID40222163


InChI Key	WFFXKQMPZIZNOI-UHFFFAOYSA-N
Smiles	CC(=O)c1cc(I)cc(I)c1O
InChI	InChI=1S/C8H6I2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

InChI Key

WFFXKQMPZIZNOI-UHFFFAOYSA-N

Smiles

CC(=O)c1cc(I)cc(I)c1O

InChI

InChI=1S/C8H6I2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

Property Name	Value
Molecular Formula	C8H6I2O2
Molecular Weight	387.85
AlogP	2.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6I2O2

Molecular Weight

387.85

AlogP

2.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7191-46-0
NORMAN SUSDAT
FDA SRS	WHU2JM6SR3
PubChem	81611
ChemSpider	73641.0

Resources

Reference

CAS NUMBER

7191-46-0

NORMAN SUSDAT

FDA SRS

WHU2JM6SR3

PubChem

81611

ChemSpider

73641.0

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

1-(2-HYDROXY-3,5-DIIODOPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References