EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70221866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70221866


InChI Key	GUNKUHBCBGSLRV-CZDCYKPLSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1
InChI	InChI=1S/C59H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-58(60)65-57-41-52-54(63-44-48-31-22-16-23-32-48)39-51(61-42-46-27-18-14-19-28-46)40-55(52)66-59(57)50-36-37-53(62-43-47-29-20-15-21-30-47)56(38-50)64-45-49-33-24-17-25-34-49/h14-25,27-34,36-40,57,59H,2-13,26,35,41-45H2,1H3/t57-,59+/m1/s1

InChI Key

GUNKUHBCBGSLRV-CZDCYKPLSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1

InChI

InChI=1S/C59H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-58(60)65-57-41-52-54(63-44-48-31-22-16-23-32-48)39-51(61-42-46-27-18-14-19-28-46)40-55(52)66-59(57)50-36-37-53(62-43-47-29-20-15-21-30-47)56(38-50)64-45-49-33-24-17-25-34-49/h14-25,27-34,36-40,57,59H,2-13,26,35,41-45H2,1H3/t57-,59+/m1/s1

Property Name	Value
Molecular Formula	C59H68O7
Molecular Weight	888.5
AlogP	15.07
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	28.0
Polar Surface Area	72.45
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C59H68O7

Molecular Weight

888.5

AlogP

15.07

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

28.0

Polar Surface Area

72.45

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	71627-65-1
NORMAN SUSDAT
PubChem	13259580
ChemSpider	21168276.0

Resources

Reference

CAS NUMBER

71627-65-1

NORMAN SUSDAT

PubChem

13259580

ChemSpider

21168276.0

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-TRANS)-5,7-BIS(BENZYLOXY)-2-(3,4-BIS(PHENYLMETHOXY)PHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL PALMITATE

Structure

Physicochemical Descriptors

Cross References