EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B4IWO45796
EPA CompTox	DTXSID80210807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B4IWO45796

EPA CompTox

DTXSID80210807


InChI Key	DDMQLUJPAGWJOB-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCCc1ccccc1
InChI	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

InChI Key

DDMQLUJPAGWJOB-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCCc1ccccc1

InChI

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

Property Name	Value
Molecular Formula	C18H28O2
Molecular Weight	276.21
AlogP	4.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H28O2

Molecular Weight

276.21

AlogP

4.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	61810-55-7
NORMAN SUSDAT
FDA SRS	B4IWO45796
PubChem	112733
ChemSpider	101044.0

Resources

Reference

CAS NUMBER

61810-55-7

NORMAN SUSDAT

FDA SRS

B4IWO45796

PubChem

112733

ChemSpider

101044.0

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

PHENETHYL DECANOATE

Structure

Physicochemical Descriptors

Cross References