EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VUF6VC063Q
EPA CompTox	DTXSID30605441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VUF6VC063Q

EPA CompTox

DTXSID30605441


InChI Key	HEPVRDHGUWFXJS-UHFFFAOYSA-N
Smiles	CCC(C(=O)C1=CC=CC=C1)NCC
InChI	InChI=1S/C12H17NO/c1-3-11(13-4-2)12(14)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3

InChI Key

HEPVRDHGUWFXJS-UHFFFAOYSA-N

Smiles

CCC(C(=O)C1=CC=CC=C1)NCC

InChI

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

Property Name	Value
Molecular Formula	C12H17N1O1
Molecular Weight	191.13
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	29.1
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H17N1O1

Molecular Weight

191.13

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

29.1

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1354631-28-9
NORMAN SUSDAT
FDA SRS	VUF6VC063Q
PubChem	20326296
ChemSpider	15397161.0

Resources

Reference

CAS NUMBER

1354631-28-9

NORMAN SUSDAT

FDA SRS

VUF6VC063Q

PubChem

20326296

ChemSpider

15397161.0

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

2-(ETHYLAMINO)-1-PHENYLBUTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References