EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70203728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70203728


InChI Key	QHTKVCGDWAOTGS-UHFFFAOYSA-N
Smiles	O=C=NC1=CC=C(OC(F)(F)C(Cl)Cl)C=C1
InChI	InChI=1/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H

InChI Key

QHTKVCGDWAOTGS-UHFFFAOYSA-N

Smiles

O=C=NC1=CC=C(OC(F)(F)C(Cl)Cl)C=C1

InChI

InChI=1/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H

Property Name	Value
Molecular Formula	C9H5Cl2F2NO2
Molecular Weight	266.97
AlogP	3.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	38.66
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H5Cl2F2NO2

Molecular Weight

266.97

AlogP

3.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

38.66

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	55225-96-2
NORMAN SUSDAT
PubChem	3016944

Resources

Reference

CAS NUMBER

55225-96-2

NORMAN SUSDAT

PubChem

3016944

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-(2,2-DICHLORO-1,1-DIFLUOROETHOXY)-4-ISOCYANATOBENZENE

Structure

Physicochemical Descriptors

Cross References