EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071540


InChI Key	XLWCDUFQDYZSAZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)c1c(cccc1)C(=O)OCCCCCCCCCC
InChI	InChI=1S/C46H66O10/c1-6-9-11-13-15-17-19-25-31-52-42(48)37-27-21-23-29-39(37)44(50)55-34-46(8-3,33-54-41(47)36(4)5)35-56-45(51)40-30-24-22-28-38(40)43(49)53-32-26-20-18-16-14-12-10-7-2/h21-24,27-30H,4,6-20,25-26,31-35H2,1-3,5H3

InChI Key

XLWCDUFQDYZSAZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)c1c(cccc1)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)c1c(cccc1)C(=O)OCCCCCCCCCC

InChI

InChI=1S/C46H66O10/c1-6-9-11-13-15-17-19-25-31-52-42(48)37-27-21-23-29-39(37)44(50)55-34-46(8-3,33-54-41(47)36(4)5)35-56-45(51)40-30-24-22-28-38(40)43(49)53-32-26-20-18-16-14-12-10-7-2/h21-24,27-30H,4,6-20,25-26,31-35H2,1-3,5H3

Property Name	Value
Molecular Formula	C46H66O10
Molecular Weight	778.47
AlogP	10.81
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	30.0
Polar Surface Area	131.5
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C46H66O10

Molecular Weight

778.47

AlogP

10.81

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

30.0

Polar Surface Area

131.5

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	68443-43-6
NORMAN SUSDAT
PubChem	109377
ChemSpider	98339.0

Resources

Reference

CAS NUMBER

68443-43-6

NORMAN SUSDAT

PubChem

109377

ChemSpider

98339.0

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

1,2-BENZENEDICARBOXYLIC ACID, 2-ETHYL-2-[[(2-METHYL-1-OXO-2-PROPENYL)OXY]METHYL]-1,3-PROPANEDIYL DIDECYL ESTER

Structure

Physicochemical Descriptors

Cross References