EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HJ57229JPX

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HJ57229JPX


InChI Key	GVOWJSGFINMTQK-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccccc1C(=O)OC(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)COC(=O)C(C)(C)Oc3ccc(Cl)cc3
InChI	InChI=1S/C32H32Cl2O10/c1-20(35)41-27-9-7-6-8-26(27)28(36)42-25(18-39-29(37)31(2,3)43-23-14-10-21(33)11-15-23)19-40-30(38)32(4,5)44-24-16-12-22(34)13-17-24/h6-17,25H,18-19H2,1-5H3

InChI Key

GVOWJSGFINMTQK-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccccc1C(=O)OC(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)COC(=O)C(C)(C)Oc3ccc(Cl)cc3

InChI

InChI=1S/C32H32Cl2O10/c1-20(35)41-27-9-7-6-8-26(27)28(36)42-25(18-39-29(37)31(2,3)43-23-14-10-21(33)11-15-23)19-40-30(38)32(4,5)44-24-16-12-22(34)13-17-24/h6-17,25H,18-19H2,1-5H3

Property Name	Value
Molecular Formula	C32H32Cl2O10
Molecular Weight	646.14
AlogP	6.25
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	13.0
Polar Surface Area	123.66
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C32H32Cl2O10

Molecular Weight

646.14

AlogP

6.25

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

13.0

Polar Surface Area

123.66

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	64496-66-8
NORMAN SUSDAT
FDA SRS	HJ57229JPX

Resources

Reference

CAS NUMBER

64496-66-8

NORMAN SUSDAT

FDA SRS

HJ57229JPX

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SALAFIBRATE

Structure

Physicochemical Descriptors

Cross References