EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3AT7M73HWM
EPA CompTox	DTXSID40187586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3AT7M73HWM

EPA CompTox

DTXSID40187586


InChI Key	RISOHYOEPYWKOB-UHFFFAOYSA-N
Smiles	Cc1c(Br)c(C)n[nH]1
InChI	InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)

InChI Key

RISOHYOEPYWKOB-UHFFFAOYSA-N

Smiles

Cc1c(Br)c(C)n[nH]1

InChI

InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H7Br1N2
Molecular Weight	173.98
AlogP	1.79
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	28.68
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H7Br1N2

Molecular Weight

173.98

AlogP

1.79

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

28.68

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	3398-16-1
NORMAN SUSDAT
FDA SRS	3AT7M73HWM
PubChem	76937
ChemSpider	69387.0

Resources

Reference

CAS NUMBER

3398-16-1

NORMAN SUSDAT

FDA SRS

3AT7M73HWM

PubChem

76937

ChemSpider

69387.0

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

PYRAZOLE, 4-BROMO-3,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References