EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GC63DSS929
EPA CompTox	DTXSID60173244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GC63DSS929

EPA CompTox

DTXSID60173244


InChI Key	KKSODTKRSQTJFZ-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C=1C=CC=C(F)C1CBr
InChI	InChI=1/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2

InChI Key

KKSODTKRSQTJFZ-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C=1C=CC=C(F)C1CBr

InChI

InChI=1/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2

Property Name	Value
Molecular Formula	C7H6BrFNO2
Molecular Weight	232.95
AlogP	2.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6BrFNO2

Molecular Weight

232.95

AlogP

2.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1958-93-6
NORMAN SUSDAT
FDA SRS	GC63DSS929
PubChem	74779

Resources

Reference

CAS NUMBER

1958-93-6

NORMAN SUSDAT

FDA SRS

GC63DSS929

PubChem

74779

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-(BROMOMETHYL)-1-FLUORO-3-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References