EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	789QE5VA57
EPA CompTox	DTXSID40438606

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

789QE5VA57

EPA CompTox

DTXSID40438606


InChI Key	PXLYROINIXKFAW-UHFFFAOYSA-N
Smiles	CC(C(=O)C1=CC(=CC=C1)Br)NC
InChI	InChI=1S/C10H12BrNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3

InChI Key

PXLYROINIXKFAW-UHFFFAOYSA-N

Smiles

CC(C(=O)C1=CC(=CC=C1)Br)NC

InChI

InChI=1S/C10H12BrNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3

Property Name	Value
Molecular Formula	C10H12Br1N1O1
Molecular Weight	241.01
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12Br1N1O1

Molecular Weight

241.01

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.1

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	486459-02-3
NORMAN SUSDAT
FDA SRS	789QE5VA57
PubChem	10354356
ChemSpider	8529808.0

Resources

Reference

CAS NUMBER

486459-02-3

NORMAN SUSDAT

FDA SRS

789QE5VA57

PubChem

10354356

ChemSpider

8529808.0

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-PROPANONE, 1-(3-BROMOPHENYL)-2-(METHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References