EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GT7W7UC9ZX
EPA CompTox	DTXSID70239608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GT7W7UC9ZX

EPA CompTox

DTXSID70239608


InChI Key	SAZMMKVERXRCHL-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Oc1c(Br)cc(cc1I)C#N
InChI	InChI=1S/C15H17BrINO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

InChI Key

SAZMMKVERXRCHL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C15H17BrINO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Property Name	Value
Molecular Formula	C15H17Br1I1N1O2
Molecular Weight	448.95
AlogP	5.19
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	50.09
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17Br1I1N1O2

Molecular Weight

448.95

AlogP

5.19

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

50.09

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93777-16-3
NORMAN SUSDAT
FDA SRS	GT7W7UC9ZX
PubChem	16205767
ChemSpider	2288842.0

Resources

Reference

CAS NUMBER

93777-16-3

NORMAN SUSDAT

FDA SRS

GT7W7UC9ZX

PubChem

16205767

ChemSpider

2288842.0

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

2-BROMO-4-CYANO-6-IODOPHENYL OCTANOATE

Structure

Physicochemical Descriptors

Cross References