EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070058

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070058


InChI Key	OQPIHNGDAXSXSZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cc(CCCCCCCCC)c(O)c(Cc2cc(CCCCCCCCC)cc(Cc3cc(CCCCCCCCC)cc(CCCCCCCCC)c3O)c2O)c1
InChI	InChI=1S/C65H108O3/c1-6-11-16-21-26-31-36-41-54-46-57(44-39-34-29-24-19-14-9-4)63(66)59(48-54)52-61-50-56(43-38-33-28-23-18-13-8-3)51-62(65(61)68)53-60-49-55(42-37-32-27-22-17-12-7-2)47-58(64(60)67)45-40-35-30-25-20-15-10-5/h46-51,66-68H,6-45,52-53H2,1-5H3

InChI Key

OQPIHNGDAXSXSZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cc(CCCCCCCCC)c(O)c(Cc2cc(CCCCCCCCC)cc(Cc3cc(CCCCCCCCC)cc(CCCCCCCCC)c3O)c2O)c1

InChI

InChI=1S/C65H108O3/c1-6-11-16-21-26-31-36-41-54-46-57(44-39-34-29-24-19-14-9-4)63(66)59(48-54)52-61-50-56(43-38-33-28-23-18-13-8-3)51-62(65(61)68)53-60-49-55(42-37-32-27-22-17-12-7-2)47-58(64(60)67)45-40-35-30-25-20-15-10-5/h46-51,66-68H,6-45,52-53H2,1-5H3

Property Name	Value
Molecular Formula	C65H108O3
Molecular Weight	936.83
AlogP	20.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	44.0
Polar Surface Area	60.69
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C65H108O3

Molecular Weight

936.83

AlogP

20.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

44.0

Polar Surface Area

60.69

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	64131-28-8
NORMAN SUSDAT
PubChem	174021
ChemSpider	151847.0

Resources

Reference

CAS NUMBER

64131-28-8

NORMAN SUSDAT

PubChem

174021

ChemSpider

151847.0

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

PHENOL, 2,6-BIS[(2-HYDROXY-3,5-DINONYLPHENYL)METHYL]-4-NONYL-

Structure

Physicochemical Descriptors

Cross References