EcoDrugPlus


Synonyms	Vinclozolin
Molecule Category	Free-form
UNII	JJ258EZN1I
EPA CompTox	DTXSID4022361
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Vinclozolin

Molecule Category

Free-form

UNII

JJ258EZN1I

EPA CompTox

DTXSID4022361

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	FSCWZHGZWWDELK-UHFFFAOYSA-N
Smiles	CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
InChI	InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3

InChI Key

FSCWZHGZWWDELK-UHFFFAOYSA-N

Smiles

CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C

InChI

InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3

Property Name	Value
Molecular Formula	C12H9Cl2NO3
Molecular Weight	286.11
AlogP	3.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	46.61
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H9Cl2NO3

Molecular Weight

286.11

AlogP

3.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

46.61

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	50471-44-8
ChEMBL	CHEMBL513221
FDA SRS	JJ258EZN1I
PubChem	39676
SureChEMBL	SCHEMBL21851

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

VINCLOZOLIN

Structure

Physicochemical Descriptors

Cross References