EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZF5Y6P2G8
EPA CompTox	DTXSID1022508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZF5Y6P2G8

EPA CompTox

DTXSID1022508


InChI Key	KJWMCPYEODZESQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccc(O)cc1
InChI	InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3

InChI Key

KJWMCPYEODZESQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccc(O)cc1

InChI

InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3

Property Name	Value
Molecular Formula	C18H30O1
Molecular Weight	262.23
AlogP	5.86
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	20.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H30O1

Molecular Weight

262.23

AlogP

5.86

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

20.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	104-43-8
NORMAN SUSDAT
FDA SRS	EZF5Y6P2G8
PubChem	66030
ChemSpider	59421.0

Resources

Reference

CAS NUMBER

104-43-8

NORMAN SUSDAT

FDA SRS

EZF5Y6P2G8

PubChem

66030

ChemSpider

59421.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-DODECYLPHENOL

Structure

Physicochemical Descriptors

Cross References