EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	SHICTRDFWAFZJP-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChI	InChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3

InChI Key

SHICTRDFWAFZJP-UHFFFAOYSA-N

Smiles

CCCCCOC(=O)c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1

InChI

InChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3

Property Name	Value
Molecular Formula	C44H52O12
Molecular Weight	772.35
AlogP	8.81
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	27.0
Polar Surface Area	149.96
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C44H52O12

Molecular Weight

772.35

AlogP

8.81

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

27.0

Polar Surface Area

149.96

Heavy Atoms

56.0

Resources	Reference
NORMAN SUSDAT
PubChem	18720617
ChemSpider	18971363.0

Resources

Reference

NORMAN SUSDAT

PubChem

18720617

ChemSpider

18971363.0

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...

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Last update: Monday, 3 November 2025

PENTYL 2,5-BIS[(4-[[6-(ACRYLOYLOXY)HEXYL]OXY]BENZOYL)OXY]BENZOATE

Structure

Physicochemical Descriptors

Cross References