EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50221869

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50221869


InChI Key	FDZJWZTYRZQMOG-LOYCUKJKSA-N
Smiles	CCCCCCCOC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1
InChI	InChI=1S/C50H52O6/c1-2-3-4-5-18-29-51-49-33-44-46(54-36-40-23-14-8-15-24-40)31-43(52-34-38-19-10-6-11-20-38)32-47(44)56-50(49)42-27-28-45(53-35-39-21-12-7-13-22-39)48(30-42)55-37-41-25-16-9-17-26-41/h6-17,19-28,30-32,49-50H,2-5,18,29,33-37H2,1H3/t49-,50+/m1/s1

InChI Key

FDZJWZTYRZQMOG-LOYCUKJKSA-N

Smiles

CCCCCCCOC1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2OC1c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1

InChI

InChI=1S/C50H52O6/c1-2-3-4-5-18-29-51-49-33-44-46(54-36-40-23-14-8-15-24-40)31-43(52-34-38-19-10-6-11-20-38)32-47(44)56-50(49)42-27-28-45(53-35-39-21-12-7-13-22-39)48(30-42)55-37-41-25-16-9-17-26-41/h6-17,19-28,30-32,49-50H,2-5,18,29,33-37H2,1H3/t49-,50+/m1/s1

Property Name	Value
Molecular Formula	C50H52O6
Molecular Weight	748.38
AlogP	12.03
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	20.0
Polar Surface Area	55.38
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C50H52O6

Molecular Weight

748.38

AlogP

12.03

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

20.0

Polar Surface Area

55.38

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	71628-03-0
NORMAN SUSDAT
PubChem	44149985
ChemSpider	21168277.0

Resources

Reference

CAS NUMBER

71628-03-0

NORMAN SUSDAT

PubChem

44149985

ChemSpider

21168277.0

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)-2-(3,4-BIS(PHENYLMETHOXY)PHENYL)-3-(HEPTYLOXY)-3,4-DIHYDRO-5,7-BIS(PHENYLMETHOXY)-2H-1-BENZOPYRAN

Structure

Physicochemical Descriptors

Cross References