EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LD2V43VAY5
EPA CompTox	DTXSID90240650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LD2V43VAY5

EPA CompTox

DTXSID90240650


InChI Key	ZGBXKCDIXNVJQB-UHFFFAOYSA-N
Smiles	CN(C)CCC(=O)c1ccc(cc1)c1ccc(Br)cc1
InChI	InChI=1S/C17H18BrNO/c1-19(2)12-11-17(20)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10H,11-12H2,1-2H3

InChI Key

ZGBXKCDIXNVJQB-UHFFFAOYSA-N

Smiles

CN(C)CCC(=O)c1ccc(cc1)c1ccc(Br)cc1

InChI

InChI=1S/C17H18BrNO/c1-19(2)12-11-17(20)15-5-3-13(4-6-15)14-7-9-16(18)10-8-14/h3-10H,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C17H18Br1N1O1
Molecular Weight	331.06
AlogP	4.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H18Br1N1O1

Molecular Weight

331.06

AlogP

4.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

20.31

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94113-56-1
NORMAN SUSDAT
FDA SRS	LD2V43VAY5
PubChem	23649367
ChemSpider	21166817.0

Resources

Reference

CAS NUMBER

94113-56-1

NORMAN SUSDAT

FDA SRS

LD2V43VAY5

PubChem

23649367

ChemSpider

21166817.0

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-(4'-BROMO(1,1'-BIPHENYL)-4-YL)-3-(DIMETHYLAMINO)PROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References