EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TTI4PYU0SH
EPA CompTox	DTXSID00179048

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TTI4PYU0SH

EPA CompTox

DTXSID00179048


InChI Key	UXDAWVUDZLBBAM-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)Cc1ccccc1
InChI	InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChI Key

UXDAWVUDZLBBAM-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)Cc1ccccc1

InChI

InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Property Name	Value
Molecular Formula	C12H17N1O1
Molecular Weight	191.13
AlogP	2.1
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H17N1O1

Molecular Weight

191.13

AlogP

2.1

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2431-96-1
NORMAN SUSDAT
FDA SRS	TTI4PYU0SH
PubChem	17076
ChemSpider	16161.0

Resources

Reference

CAS NUMBER

2431-96-1

NORMAN SUSDAT

FDA SRS

TTI4PYU0SH

PubChem

17076

ChemSpider

16161.0

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,N-DIETHYLPHENYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References