EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L2R75RQX26
EPA CompTox	DTXSID8057647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L2R75RQX26

EPA CompTox

DTXSID8057647


InChI Key	JLRNKCZRCMIVKA-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChI	InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

InChI Key

JLRNKCZRCMIVKA-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

InChI

InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

Property Name	Value
Molecular Formula	C23H26Cl2O6
Molecular Weight	468.11
AlogP	5.48
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H26Cl2O6

Molecular Weight

468.11

AlogP

5.48

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	14929-11-4
NORMAN SUSDAT
FDA SRS	L2R75RQX26
PubChem	5217
ChemSpider	5028.0

Resources

Reference

CAS NUMBER

14929-11-4

NORMAN SUSDAT

FDA SRS

L2R75RQX26

PubChem

5217

ChemSpider

5028.0

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

CHOLESOLVIN

Structure

Physicochemical Descriptors

Cross References