EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4R856T003A
EPA CompTox	DTXSID6041268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4R856T003A

EPA CompTox

DTXSID6041268


InChI Key	GMBRUAIJEFRHFQ-UHFFFAOYSA-N
Smiles	CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3

InChI Key

GMBRUAIJEFRHFQ-UHFFFAOYSA-N

Smiles

CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3

Property Name	Value
Molecular Formula	C12H8Cl5N3O2
Molecular Weight	400.91
AlogP	4.58
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	57.01
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H8Cl5N3O2

Molecular Weight

400.91

AlogP

4.58

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

57.01

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	103112-35-2
NORMAN SUSDAT
FDA SRS	4R856T003A
PubChem	3033865
ChemSpider	2298445.0

Resources

Reference

CAS NUMBER

103112-35-2

NORMAN SUSDAT

FDA SRS

4R856T003A

PubChem

3033865

ChemSpider

2298445.0

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

FENCHLORAZOLE-ETHYL

Structure

Physicochemical Descriptors

Cross References