EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RD9L9B3C2Z
EPA CompTox	DTXSID20240325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RD9L9B3C2Z

EPA CompTox

DTXSID20240325


InChI Key	AUXZGERXVFLLTE-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)O)cc1
InChI	InChI=1S/C16H11Cl3O6/c17-10-5-8(15(20)21)1-2-13(10)24-3-4-25-14-11(18)6-9(16(22)23)7-12(14)19/h1-2,5-7H,3-4H2,(H,20,21)(H,22,23)

InChI Key

AUXZGERXVFLLTE-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)O)cc1

InChI

InChI=1S/C16H11Cl3O6/c17-10-5-8(15(20)21)1-2-13(10)24-3-4-25-14-11(18)6-9(16(22)23)7-12(14)19/h1-2,5-7H,3-4H2,(H,20,21)(H,22,23)

Property Name	Value
Molecular Formula	C16H11Cl3O6
Molecular Weight	403.96
AlogP	4.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	93.06
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H11Cl3O6

Molecular Weight

403.96

AlogP

4.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

93.06

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	94023-73-1
NORMAN SUSDAT
FDA SRS	RD9L9B3C2Z
PubChem	3023350
ChemSpider	2289585.0

Resources

Reference

CAS NUMBER

94023-73-1

NORMAN SUSDAT

FDA SRS

RD9L9B3C2Z

PubChem

3023350

ChemSpider

2289585.0

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

4-(2-(4-CARBOXY-2-CHLOROPHENOXY)ETHOXY)-3,5-DICHLOROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References