EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	6IBU62D1N2
EPA CompTox	DTXSID90896914

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

6IBU62D1N2

EPA CompTox

DTXSID90896914


InChI Key	SMNXUMMCCOZPPN-UHFFFAOYSA-N
Smiles	CC(CC1=CC=C(C=C1)Br)N
InChI	InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

InChI Key

SMNXUMMCCOZPPN-UHFFFAOYSA-N

Smiles

CC(CC1=CC=C(C=C1)Br)N

InChI

InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

Property Name	Value
Molecular Formula	C9H12Br1N1
Molecular Weight	213.02
AlogP	2.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12Br1N1

Molecular Weight

213.02

AlogP

2.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13235-83-1
NORMAN SUSDAT
FDA SRS	6IBU62D1N2
PubChem	205668
ChemSpider	178189.0

Resources

Reference

CAS NUMBER

13235-83-1

NORMAN SUSDAT

FDA SRS

6IBU62D1N2

PubChem

205668

ChemSpider

178189.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-BROMOAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References