EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N3TJ3CW4DU
EPA CompTox	DTXSID60197465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N3TJ3CW4DU

EPA CompTox

DTXSID60197465


InChI Key	AUEZNTKYSSUTGZ-UHFFFAOYSA-N
Smiles	Oc1c(cccc1C1CCCCC1)C1CCCCC1
InChI	InChI=1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2

InChI Key

AUEZNTKYSSUTGZ-UHFFFAOYSA-N

Smiles

Oc1c(cccc1C1CCCCC1)C1CCCCC1

InChI

InChI=1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2

Property Name	Value
Molecular Formula	C18H26O1
Molecular Weight	258.2
AlogP	5.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H26O1

Molecular Weight

258.2

AlogP

5.49

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	4821-19-6
NORMAN SUSDAT
FDA SRS	N3TJ3CW4DU
PubChem	78540
ChemSpider	70901.0

Resources

Reference

CAS NUMBER

4821-19-6

NORMAN SUSDAT

FDA SRS

N3TJ3CW4DU

PubChem

78540

ChemSpider

70901.0

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

2,6-DICYCLOHEXYLPHENOL

Structure

Physicochemical Descriptors

Cross References