EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y0OWC820EI
EPA CompTox	DTXSID9044877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y0OWC820EI

EPA CompTox

DTXSID9044877


InChI Key	VGDKCRMZIWPMPW-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1cc(N)ccc1
InChI	InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)

InChI Key

VGDKCRMZIWPMPW-UHFFFAOYSA-N

Smiles

CCC(=O)Nc1cc(N)ccc1

InChI

InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H12N2O1
Molecular Weight	164.09
AlogP	2.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.61
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12N2O1

Molecular Weight

164.09

AlogP

2.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.61

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22987-10-6
NORMAN SUSDAT
FDA SRS	Y0OWC820EI
PubChem	89953
ChemSpider	81201.0

Resources

Reference

CAS NUMBER

22987-10-6

NORMAN SUSDAT

FDA SRS

Y0OWC820EI

PubChem

89953

ChemSpider

81201.0

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

N-(3-AMINOPHENYL)PROPANAMIDE

Structure

Physicochemical Descriptors

Cross References