EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	PNA2UK79TB
EPA CompTox	DTXSID30239780

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

PNA2UK79TB

EPA CompTox

DTXSID30239780


InChI Key	YVKJHVBLLDCFIQ-UHFFFAOYSA-N
Smiles	Cl.CC(C)OC(=O)CCC(=O)c1ccc(N)cc1
InChI	InChI=1S/C13H17NO3/c1-9(2)17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3

InChI Key

YVKJHVBLLDCFIQ-UHFFFAOYSA-N

Smiles

Cl.CC(C)OC(=O)CCC(=O)c1ccc(N)cc1

InChI

InChI=1S/C13H17NO3/c1-9(2)17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H17N1O3
Molecular Weight	235.12
AlogP	2.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	69.39
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H17N1O3

Molecular Weight

235.12

AlogP

2.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

69.39

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93843-02-8
NORMAN SUSDAT
FDA SRS	PNA2UK79TB
PubChem	91997080
ChemSpider	2289098.0

Resources

Reference

CAS NUMBER

93843-02-8

NORMAN SUSDAT

FDA SRS

PNA2UK79TB

PubChem

91997080

ChemSpider

2289098.0

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

ISOPROPYL 3-(4-AMINOBENZOYL)PROPIONATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References