EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V77772N32H
EPA CompTox	DTXSID10216332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V77772N32H

EPA CompTox

DTXSID10216332


InChI Key	YMHOBZXQZVXHBM-UHFFFAOYSA-N
Smiles	COc1cc(CCN)c(OC)cc1Br
InChI	InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

InChI Key

YMHOBZXQZVXHBM-UHFFFAOYSA-N

Smiles

COc1cc(CCN)c(OC)cc1Br

InChI

InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

Property Name	Value
Molecular Formula	C10H14Br1N1O2
Molecular Weight	259.02
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	44.48
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14Br1N1O2

Molecular Weight

259.02

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

44.48

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	66142-81-2
NORMAN SUSDAT
FDA SRS	V77772N32H
PubChem	98527
ChemSpider	88978.0

Resources

Reference

CAS NUMBER

66142-81-2

NORMAN SUSDAT

FDA SRS

V77772N32H

PubChem

98527

ChemSpider

88978.0

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-(4-BROMO-2,5-DIMETHOXYPHENYL)ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References