EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	22F4FLA7DH
EPA CompTox	DTXSID5046227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

22F4FLA7DH

EPA CompTox

DTXSID5046227


InChI Key	NEMNPWINWMHUMR-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3O)I)I)Cl)Cl
InChI	InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)

InChI Key

NEMNPWINWMHUMR-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3O)I)I)Cl)Cl

InChI

InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)

Property Name	Value
Molecular Formula	C19H11Cl2I2N1O3
Molecular Weight	624.82
AlogP	7.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	62.05
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H11Cl2I2N1O3

Molecular Weight

624.82

AlogP

7.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

62.05

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	22662-39-1
NORMAN SUSDAT
FDA SRS	22F4FLA7DH
PubChem	31475
ChemSpider	29191.0

Resources

Reference

CAS NUMBER

22662-39-1

NORMAN SUSDAT

FDA SRS

22F4FLA7DH

PubChem

31475

ChemSpider

29191.0

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

RAFOXANIDE

Structure

Physicochemical Descriptors

Cross References