EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K3872TTU5P
EPA CompTox	DTXSID4071849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K3872TTU5P

EPA CompTox

DTXSID4071849


InChI Key	OSJGHGHIAYUYSS-UHFFFAOYSA-N
Smiles	C/C=C/C(=O)OCCCc1ccccc1
InChI	InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+

InChI Key

OSJGHGHIAYUYSS-UHFFFAOYSA-N

Smiles

C/C=C/C(=O)OCCCc1ccccc1

InChI

InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.12
AlogP	2.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H16O2

Molecular Weight

204.12

AlogP

2.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6624-56-2
NORMAN SUSDAT
FDA SRS	K3872TTU5P
PubChem	97880
ChemSpider	88353.0

Resources

Reference

CAS NUMBER

6624-56-2

NORMAN SUSDAT

FDA SRS

K3872TTU5P

PubChem

97880

ChemSpider

88353.0

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-BUTENOIC ACID, 3-PHENYLPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References