EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	F14MZU489K
EPA CompTox	DTXSID50172382

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

F14MZU489K

EPA CompTox

DTXSID50172382


InChI Key	QVJOHDIBFONSSL-UHFFFAOYSA-N
Smiles	Br.CNNCC1=CC=C(C=C1)C(=O)NC(C)C
InChI	InChI=1S/C12H19N3O.BrH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H

InChI Key

QVJOHDIBFONSSL-UHFFFAOYSA-N

Smiles

Br.CNNCC1=CC=C(C=C1)C(=O)NC(C)C

InChI

InChI=1S/C12H19N3O.BrH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H

Property Name	Value
Molecular Formula	C12H20BrN3O
Molecular Weight	301.08
AlogP	1.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	53.16
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H20BrN3O

Molecular Weight

301.08

AlogP

1.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

53.16

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	18969-59-0
NORMAN SUSDAT
FDA SRS	F14MZU489K

Resources

Reference

CAS NUMBER

18969-59-0

NORMAN SUSDAT

FDA SRS

F14MZU489K

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

PROCARBAZINE HYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References