EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MCW84J7X2
EPA CompTox	DTXSID10972289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MCW84J7X2

EPA CompTox

DTXSID10972289


InChI Key	CFCQREDNKXNRIG-UHFFFAOYSA-N
Smiles	O=C(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C2C(C=C(Cl)Cl)C2(C)C
InChI	InChI=1/C16H18Cl4O3/c1-15(2)7(5-9(17)18)11(15)13(21)23-14(22)12-8(6-10(19)20)16(12,3)4/h5-8,11-12H,1-4H3

InChI Key

CFCQREDNKXNRIG-UHFFFAOYSA-N

Smiles

O=C(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C2C(C=C(Cl)Cl)C2(C)C

InChI

InChI=1/C16H18Cl4O3/c1-15(2)7(5-9(17)18)11(15)13(21)23-14(22)12-8(6-10(19)20)16(12,3)4/h5-8,11-12H,1-4H3

Property Name	Value
Molecular Formula	C16H18Cl4O3
Molecular Weight	398.0
AlogP	5.24
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H18Cl4O3

Molecular Weight

398.0

AlogP

5.24

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	56860-12-9
NORMAN SUSDAT
FDA SRS	9MCW84J7X2
PubChem	92550

Resources

Reference

CAS NUMBER

56860-12-9

NORMAN SUSDAT

FDA SRS

9MCW84J7X2

PubChem

92550

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

3-(2,2-DICHLOROVINYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References