EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	979JX4AA6Z
EPA CompTox	DTXSID70158047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

979JX4AA6Z

EPA CompTox

DTXSID70158047


InChI Key	JZJWCDQGIPQBAO-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(I)cc1
InChI	InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

InChI Key

JZJWCDQGIPQBAO-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(I)cc1

InChI

InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7I1O1
Molecular Weight	245.95
AlogP	2.49
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H7I1O1

Molecular Weight

245.95

AlogP

2.49

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13329-40-3
NORMAN SUSDAT
FDA SRS	979JX4AA6Z
PubChem	72869
ChemSpider	65701.0

Resources

Reference

CAS NUMBER

13329-40-3

NORMAN SUSDAT

FDA SRS

979JX4AA6Z

PubChem

72869

ChemSpider

65701.0

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-(4-IODOPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References