EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	U80T84L776
EPA CompTox	DTXSID1040372

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

U80T84L776

EPA CompTox

DTXSID1040372


InChI Key	ZMYFCFLJBGAQRS-UHFFFAOYSA-N
Smiles	FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
InChI	InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

InChI Key

ZMYFCFLJBGAQRS-UHFFFAOYSA-N

Smiles

FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1

InChI

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

Property Name	Value
Molecular Formula	C17H13Cl1F1N3O1
Molecular Weight	329.07
AlogP	3.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	43.24
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H13Cl1F1N3O1

Molecular Weight

329.07

AlogP

3.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

43.24

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	133855-98-8
NORMAN SUSDAT
FDA SRS	U80T84L776
PubChem	3317081
ChemSpider	2564795.0

Resources

Reference

CAS NUMBER

133855-98-8

NORMAN SUSDAT

FDA SRS

U80T84L776

PubChem

3317081

ChemSpider

2564795.0

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

EPOXICONAZOLE

Structure

Physicochemical Descriptors

Cross References