EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Z9Q8926A2
EPA CompTox	DTXSID8062105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Z9Q8926A2

EPA CompTox

DTXSID8062105


InChI Key	MMWCQWOKHLEYSP-UHFFFAOYSA-N
Smiles	CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1
InChI	InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3

InChI Key

MMWCQWOKHLEYSP-UHFFFAOYSA-N

Smiles

CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1

InChI

InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C17H14Cl2O4
Molecular Weight	352.03
AlogP	5.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H14Cl2O4

Molecular Weight

352.03

AlogP

5.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2024-88-6
NORMAN SUSDAT
FDA SRS	5Z9Q8926A2
PubChem	74843
ChemSpider	67408.0

Resources

Reference

CAS NUMBER

2024-88-6

NORMAN SUSDAT

FDA SRS

5Z9Q8926A2

PubChem

74843

ChemSpider

67408.0

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

CARBONOCHLORIDIC ACID, (1-METHYLETHYLIDENE)DI-4,1-PHENYLENE ESTER

Structure

Physicochemical Descriptors

Cross References