EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA2GXO5BMT
EPA CompTox	DTXSID9070745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA2GXO5BMT

EPA CompTox

DTXSID9070745


InChI Key	JBSXTRRQRUQNQG-UHFFFAOYSA-N
Smiles	Cc1ccc(OC(=O)CCCCCCCCC=C)cc1
InChI	InChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-11-18(19)20-17-14-12-16(2)13-15-17/h3,12-15H,1,4-11H2,2H3

InChI Key

JBSXTRRQRUQNQG-UHFFFAOYSA-N

Smiles

Cc1ccc(OC(=O)CCCCCCCCC=C)cc1

InChI

InChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-11-18(19)20-17-14-12-16(2)13-15-17/h3,12-15H,1,4-11H2,2H3

Property Name	Value
Molecular Formula	C18H26O2
Molecular Weight	274.19
AlogP	5.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H26O2

Molecular Weight

274.19

AlogP

5.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	67874-76-4
NORMAN SUSDAT
FDA SRS	EA2GXO5BMT
PubChem	105903
ChemSpider	95434.0

Resources

Reference

CAS NUMBER

67874-76-4

NORMAN SUSDAT

FDA SRS

EA2GXO5BMT

PubChem

105903

ChemSpider

95434.0

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

10-UNDECENOIC ACID, 4-METHYLPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References