EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80239770

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80239770


InChI Key	SPYCTJYQSHLVPR-UHFFFAOYSA-N
Smiles	Oc1c(cccc1C1CCCC1)C1CCCCCCC1
InChI	InChI=1S/C19H28O/c20-19-17(15-9-4-2-1-3-5-10-15)13-8-14-18(19)16-11-6-7-12-16/h8,13-16,20H,1-7,9-12H2

InChI Key

SPYCTJYQSHLVPR-UHFFFAOYSA-N

Smiles

Oc1c(cccc1C1CCCC1)C1CCCCCCC1

InChI

InChI=1S/C19H28O/c20-19-17(15-9-4-2-1-3-5-10-15)13-8-14-18(19)16-11-6-7-12-16/h8,13-16,20H,1-7,9-12H2

Property Name	Value
Molecular Formula	C19H28O1
Molecular Weight	272.21
AlogP	5.88
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H28O1

Molecular Weight

272.21

AlogP

5.88

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93841-40-8
NORMAN SUSDAT
PubChem	3022616
ChemSpider	2289073.0

Resources

Reference

CAS NUMBER

93841-40-8

NORMAN SUSDAT

PubChem

3022616

ChemSpider

2289073.0

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

2-CYCLOOCTYL-6-CYCLOPENTYLPHENOL

Structure

Physicochemical Descriptors

Cross References