EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X9QS9925W9
EPA CompTox	DTXSID8072586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X9QS9925W9

EPA CompTox

DTXSID8072586


InChI Key	BXLGKICTKQVKQF-UHFFFAOYSA-N
Smiles	C=CCCCCCCCCC(=O)OCCc1ccccc1
InChI	InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-12-15-19(20)21-17-16-18-13-10-9-11-14-18/h2,9-11,13-14H,1,3-8,12,15-17H2

InChI Key

BXLGKICTKQVKQF-UHFFFAOYSA-N

Smiles

C=CCCCCCCCCC(=O)OCCc1ccccc1

InChI

InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-12-15-19(20)21-17-16-18-13-10-9-11-14-18/h2,9-11,13-14H,1,3-8,12,15-17H2

Property Name	Value
Molecular Formula	C19H28O2
Molecular Weight	288.21
AlogP	5.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H28O2

Molecular Weight

288.21

AlogP

5.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	72727-63-0
NORMAN SUSDAT
FDA SRS	X9QS9925W9
PubChem	175127
ChemSpider	152673.0

Resources

Reference

CAS NUMBER

72727-63-0

NORMAN SUSDAT

FDA SRS

X9QS9925W9

PubChem

175127

ChemSpider

152673.0

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, 2-PHENYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References