EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VB0PV6I7L6
EPA CompTox	DTXSID1046556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VB0PV6I7L6

EPA CompTox

DTXSID1046556


InChI Key	YOWNVPAUWYHLQX-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F
InChI	InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

InChI Key

YOWNVPAUWYHLQX-UHFFFAOYSA-N

Smiles

C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F

InChI

InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

Property Name	Value
Molecular Formula	C20H10Cl2F5N3O3
Molecular Weight	505.0
AlogP	7.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	87.3
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H10Cl2F5N3O3

Molecular Weight

505.0

AlogP

7.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

87.3

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	86811-58-7
NORMAN SUSDAT
FDA SRS	VB0PV6I7L6
PubChem	65651
ChemSpider	59088.0

Resources

Reference

CAS NUMBER

86811-58-7

NORMAN SUSDAT

FDA SRS

VB0PV6I7L6

PubChem

65651

ChemSpider

59088.0

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

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Structure

Physicochemical Descriptors

Cross References