EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50532487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50532487


InChI Key	ORCCSQMJUGMAQU-UHFFFAOYSA-N
Smiles	NC(=O)C(Br)(Br)Br
InChI	InChI=1S/C2H2Br3NO/c3-2(4,5)1(6)7/h(H2,6,7)

InChI Key

ORCCSQMJUGMAQU-UHFFFAOYSA-N

Smiles

NC(=O)C(Br)(Br)Br

InChI

InChI=1S/C2H2Br3NO/c3-2(4,5)1(6)7/h(H2,6,7)

Property Name	Value
Molecular Formula	C2H2Br3N1O1
Molecular Weight	292.77
AlogP	2.36
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	44.08
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C2H2Br3N1O1

Molecular Weight

292.77

AlogP

2.36

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

44.08

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	594-47-8
NORMAN SUSDAT
PubChem	13257766
ChemSpider	10468568.0

Resources

Reference

CAS NUMBER

594-47-8

NORMAN SUSDAT

PubChem

13257766

ChemSpider

10468568.0

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

2,2,2-TRIBROMOACETAMIDE

Structure

Physicochemical Descriptors

Cross References