EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8069981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8069981


InChI Key	JJHKARPEMHIIQC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOc1cc(c(O)c(c1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C36H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33-29-34(31-24-19-17-20-25-31)36(37)35(30-33)32-26-21-18-22-27-32/h17-22,24-27,29-30,37H,2-16,23,28H2,1H3

InChI Key

JJHKARPEMHIIQC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOc1cc(c(O)c(c1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C36H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-38-33-29-34(31-24-19-17-20-25-31)36(37)35(30-33)32-26-21-18-22-27-32/h17-22,24-27,29-30,37H,2-16,23,28H2,1H3

Property Name	Value
Molecular Formula	C36H50O2
Molecular Weight	514.38
AlogP	11.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	29.46
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H50O2

Molecular Weight

514.38

AlogP

11.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

29.46

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	63671-76-1
NORMAN SUSDAT
PubChem	173955
ChemSpider	151812.0

Resources

Reference

CAS NUMBER

63671-76-1

NORMAN SUSDAT

PubChem

173955

ChemSpider

151812.0

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

[1,1':3',1''-TERPHENYL]-2'-OL, 5'-(OCTADECYLOXY)-

Structure

Physicochemical Descriptors

Cross References