EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80888883

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80888883


InChI Key	DFMGMJBWBQNZNK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC
InChI	InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3

InChI Key

DFMGMJBWBQNZNK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC

InChI

InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3

Property Name	Value
Molecular Formula	C26H40Cl2O5
Molecular Weight	502.23
AlogP	9.17
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	61.83
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H40Cl2O5

Molecular Weight

502.23

AlogP

9.17

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

61.83

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	115895-09-5
NORMAN SUSDAT
PubChem	15131568
ChemSpider	13783410.0

Resources

Reference

CAS NUMBER

115895-09-5

NORMAN SUSDAT

PubChem

15131568

ChemSpider

13783410.0

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

BENZOIC ACID, 3,5-DICHLORO-4-[[(HEXADECYLOXY)CARBONYL]OXY]-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References