EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U66S4ZHS3D
EPA CompTox	DTXSID60207316

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U66S4ZHS3D

EPA CompTox

DTXSID60207316


InChI Key	XSMFIBMPIFMHOM-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCc1c(Cl)c(COC(=O)C(=C)C)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C16H14Cl4O4/c1-7(2)15(21)23-5-9-11(17)10(6-24-16(22)8(3)4)13(19)14(20)12(9)18/h1,3,5-6H2,2,4H3

InChI Key

XSMFIBMPIFMHOM-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCc1c(Cl)c(COC(=O)C(=C)C)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C16H14Cl4O4/c1-7(2)15(21)23-5-9-11(17)10(6-24-16(22)8(3)4)13(19)14(20)12(9)18/h1,3,5-6H2,2,4H3

Property Name	Value
Molecular Formula	C16H14Cl4O4
Molecular Weight	409.96
AlogP	5.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H14Cl4O4

Molecular Weight

409.96

AlogP

5.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	58599-62-5
NORMAN SUSDAT
FDA SRS	U66S4ZHS3D
PubChem	94128
ChemSpider	84947.0

Resources

Reference

CAS NUMBER

58599-62-5

NORMAN SUSDAT

FDA SRS

U66S4ZHS3D

PubChem

94128

ChemSpider

84947.0

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...

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Last update: Monday, 3 November 2025

(TETRACHLORO-1,3-PHENYLENE)BIS(METHYLENE) BISMETHACRYLATE

Structure

Physicochemical Descriptors

Cross References