EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80870147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80870147


InChI Key	DSYVYGLBPDTBKH-UHFFFAOYSA-N
Smiles	CCN(C(=O)CC)c1cccc(C)c1
InChI	InChI=1S/C12H17NO/c1-4-12(14)13(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

InChI Key

DSYVYGLBPDTBKH-UHFFFAOYSA-N

Smiles

CCN(C(=O)CC)c1cccc(C)c1

InChI

InChI=1S/C12H17NO/c1-4-12(14)13(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C12H17N1O1
Molecular Weight	191.13
AlogP	2.76
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H17N1O1

Molecular Weight

191.13

AlogP

2.76

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	179911-08-1
NORMAN SUSDAT
PubChem	44150680
ChemSpider	23350126.0

Resources

Reference

CAS NUMBER

179911-08-1

NORMAN SUSDAT

PubChem

44150680

ChemSpider

23350126.0

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...

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Last update: Monday, 3 November 2025

PROPANAMIDE, N-ETHYL-N-(3-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References