EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	53G5L84IRZ
EPA CompTox	DTXSID7060916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

53G5L84IRZ

EPA CompTox

DTXSID7060916


InChI Key	DYUMLJSJISTVPV-UHFFFAOYSA-N
Smiles	CCC(=O)Oc1ccccc1
InChI	InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI Key

DYUMLJSJISTVPV-UHFFFAOYSA-N

Smiles

CCC(=O)Oc1ccccc1

InChI

InChI=1S/C9H10O2/c1-2-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.07
AlogP	2.0
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10O2

Molecular Weight

150.07

AlogP

2.0

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	637-27-4
NORMAN SUSDAT
FDA SRS	53G5L84IRZ
PubChem	12497
ChemSpider	11984.0

Resources

Reference

CAS NUMBER

637-27-4

NORMAN SUSDAT

FDA SRS

53G5L84IRZ

PubChem

12497

ChemSpider

11984.0

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

PROPANOIC ACID, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References