EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3CY7WN4PZV
EPA CompTox	DTXSID5066615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3CY7WN4PZV

EPA CompTox

DTXSID5066615


InChI Key	KAQUBIATNWQNRE-UHFFFAOYSA-N
Smiles	Ic1cc(ccc1)c1ccccc1
InChI	InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

InChI Key

KAQUBIATNWQNRE-UHFFFAOYSA-N

Smiles

Ic1cc(ccc1)c1ccccc1

InChI

InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

Property Name	Value
Molecular Formula	C12H9I1
Molecular Weight	279.97
AlogP	3.96
Number of Rotational Bond	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H9I1

Molecular Weight

279.97

AlogP

3.96

Number of Rotational Bond

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	20442-79-9
NORMAN SUSDAT
FDA SRS	3CY7WN4PZV
PubChem	88542
ChemSpider	79889.0

Resources

Reference

CAS NUMBER

20442-79-9

NORMAN SUSDAT

FDA SRS

3CY7WN4PZV

PubChem

88542

ChemSpider

79889.0

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

1,1'-BIPHENYL, 3-IODO-

Structure

Physicochemical Descriptors

Cross References