EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6U2NX4KDJ
EPA CompTox	DTXSID50439487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6U2NX4KDJ

EPA CompTox

DTXSID50439487


InChI Key	DKOQYKRDCDCNOR-UHFFFAOYSA-N
Smiles	CCOc1ccc(Cc2cc(ccc2Cl)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1
InChI	InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3

InChI Key

DKOQYKRDCDCNOR-UHFFFAOYSA-N

Smiles

CCOc1ccc(Cc2cc(ccc2Cl)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1

InChI

InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3

Property Name	Value
Molecular Formula	C29H33Cl1O10
Molecular Weight	576.18
AlogP	4.13
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	123.66
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C29H33Cl1O10

Molecular Weight

576.18

AlogP

4.13

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

123.66

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	461432-25-7
NORMAN SUSDAT
FDA SRS	W6U2NX4KDJ
PubChem	23560503
ChemSpider	8591216.0

Resources

Reference

CAS NUMBER

461432-25-7

NORMAN SUSDAT

FDA SRS

W6U2NX4KDJ

PubChem

23560503

ChemSpider

8591216.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

(2R,3R,4R,5S,6S)-2-(ACETOXYMETHYL)-6-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE

Structure

Physicochemical Descriptors

Cross References