EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZJ4DL4T3SC
EPA CompTox	DTXSID40195424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZJ4DL4T3SC

EPA CompTox

DTXSID40195424


InChI Key	RFHQDKCYTRLWBB-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(c(N)c1)c1ccccc1
InChI	InChI=1S/C14H13NO/c1-10(16)12-7-8-13(14(15)9-12)11-5-3-2-4-6-11/h2-9H,15H2,1H3

InChI Key

RFHQDKCYTRLWBB-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(c(N)c1)c1ccccc1

InChI

InChI=1S/C14H13NO/c1-10(16)12-7-8-13(14(15)9-12)11-5-3-2-4-6-11/h2-9H,15H2,1H3

Property Name	Value
Molecular Formula	C14H13N1O1
Molecular Weight	211.1
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	43.09
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H13N1O1

Molecular Weight

211.1

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

43.09

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	42771-78-8
NORMAN SUSDAT
FDA SRS	ZJ4DL4T3SC
PubChem	6451917
ChemSpider	4954366.0

Resources

Reference

CAS NUMBER

42771-78-8

NORMAN SUSDAT

FDA SRS

ZJ4DL4T3SC

PubChem

6451917

ChemSpider

4954366.0

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

1-(2-AMINO(1,1'-BIPHENYL)-4-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References