EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10239607

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10239607


InChI Key	MKCUIACFRCEKRS-UHFFFAOYSA-N
Smiles	CCCC(=O)Oc1c(Br)cc(cc1I)C#N
InChI	InChI=1S/C11H9BrINO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3

InChI Key

MKCUIACFRCEKRS-UHFFFAOYSA-N

Smiles

CCCC(=O)Oc1c(Br)cc(cc1I)C#N

InChI

InChI=1S/C11H9BrINO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3

Property Name	Value
Molecular Formula	C11H9Br1I1N1O2
Molecular Weight	392.89
AlogP	3.63
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	50.09
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H9Br1I1N1O2

Molecular Weight

392.89

AlogP

3.63

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

50.09

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93777-15-2
NORMAN SUSDAT
PubChem	16205766
ChemSpider	2288841.0

Resources

Reference

CAS NUMBER

93777-15-2

NORMAN SUSDAT

PubChem

16205766

ChemSpider

2288841.0

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

2-BROMO-4-CYANO-6-IODOPHENYL BUTYRATE

Structure

Physicochemical Descriptors

Cross References