EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PBOCRFHJYNBFHK-UHFFFAOYSA-N
Smiles	CCCC(CCC)C(c1ccc(O)cc1)c1ccc(O)cc1
InChI	InChI=1S/C20H26O2/c1-3-5-15(6-4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3

InChI Key

PBOCRFHJYNBFHK-UHFFFAOYSA-N

Smiles

CCCC(CCC)C(c1ccc(O)cc1)c1ccc(O)cc1

InChI

InChI=1S/C20H26O2/c1-3-5-15(6-4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C20H26O2
Molecular Weight	298.19
AlogP	5.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	40.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H26O2

Molecular Weight

298.19

AlogP

5.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

40.46

Heavy Atoms

22.0

Resources	Reference
NORMAN SUSDAT
PubChem	20228371

Resources

Reference

NORMAN SUSDAT

PubChem

20228371

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-BIS(4-HYDROXYPHENYL)-2-N-PROPYLPENTANE

Structure

Physicochemical Descriptors

Cross References