EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EMU3AMT3NC
EPA CompTox	DTXSID9063663

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EMU3AMT3NC

EPA CompTox

DTXSID9063663


InChI Key	HOIDKJFWEVIJAT-UHFFFAOYSA-N
Smiles	CCCC(=O)c1ccc(Br)cc1
InChI	InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

InChI Key

HOIDKJFWEVIJAT-UHFFFAOYSA-N

Smiles

CCCC(=O)c1ccc(Br)cc1

InChI

InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

Property Name	Value
Molecular Formula	C10H11Br1O1
Molecular Weight	226.0
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H11Br1O1

Molecular Weight

226.0

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4981-64-0
NORMAN SUSDAT
FDA SRS	EMU3AMT3NC
PubChem	78680
ChemSpider	71031.0

Resources

Reference

CAS NUMBER

4981-64-0

NORMAN SUSDAT

FDA SRS

EMU3AMT3NC

PubChem

78680

ChemSpider

71031.0

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-BUTANONE, 1-(4-BROMOPHENYL)-

Structure

Physicochemical Descriptors

Cross References