EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Q9A409N0B
EPA CompTox	DTXSID1065766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Q9A409N0B

EPA CompTox

DTXSID1065766


InChI Key	ICKMASVVMCGZLR-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21)

InChI Key

ICKMASVVMCGZLR-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1

InChI

InChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21)

Property Name	Value
Molecular Formula	C15H10Cl1I2N1O3
Molecular Weight	540.84
AlogP	4.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.4
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10Cl1I2N1O3

Molecular Weight

540.84

AlogP

4.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.4

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14437-41-3
NORMAN SUSDAT
FDA SRS	2Q9A409N0B
PubChem	26695
ChemSpider	24870.0

Resources

Reference

CAS NUMBER

14437-41-3

NORMAN SUSDAT

FDA SRS

2Q9A409N0B

PubChem

26695

ChemSpider

24870.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZAMIDE, 2-(ACETYLOXY)-N-(4-CHLOROPHENYL)-3,5-DIIODO-

Structure

Physicochemical Descriptors

Cross References