EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3TG9C47SM
EPA CompTox	DTXSID6067919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3TG9C47SM

EPA CompTox

DTXSID6067919


InChI Key	PPZYQYDDSJRELL-UHFFFAOYSA-N
Smiles	C/C=C/C=C/C(=O)OCCc1ccccc1
InChI	InChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5+

InChI Key

PPZYQYDDSJRELL-UHFFFAOYSA-N

Smiles

C/C=C/C=C/C(=O)OCCc1ccccc1

InChI

InChI=1S/C14H16O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3/b3-2+,10-5+

Property Name	Value
Molecular Formula	C14H16O2
Molecular Weight	216.12
AlogP	2.9
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H16O2

Molecular Weight

216.12

AlogP

2.9

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1003863-62-4
NORMAN SUSDAT
FDA SRS	M3TG9C47SM
PubChem	118817
ChemSpider	4942616.0

Resources

Reference

CAS NUMBER

1003863-62-4

NORMAN SUSDAT

FDA SRS

M3TG9C47SM

PubChem

118817

ChemSpider

4942616.0

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

2,4-HEXADIENOIC ACID, 2-PHENYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References