EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ASG3WGR43V
EPA CompTox	DTXSID20210220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ASG3WGR43V

EPA CompTox

DTXSID20210220


InChI Key	XVQDVUVUUYOALV-UHFFFAOYSA-N
Smiles	CCC(=O)OCCN1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C13H13NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3

InChI Key

XVQDVUVUUYOALV-UHFFFAOYSA-N

Smiles

CCC(=O)OCCN1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C13H13NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3

Property Name	Value
Molecular Formula	C13H13N1O4
Molecular Weight	247.08
AlogP	1.24
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	63.68
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H13N1O4

Molecular Weight

247.08

AlogP

1.24

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

63.68

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	61318-34-1
NORMAN SUSDAT
FDA SRS	ASG3WGR43V
PubChem	730694
ChemSpider	638272.0

Resources

Reference

CAS NUMBER

61318-34-1

NORMAN SUSDAT

FDA SRS

ASG3WGR43V

PubChem

730694

ChemSpider

638272.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-PHTHALIMIDOETHYL PROPIONATE

Structure

Physicochemical Descriptors

Cross References