Details of the Drug

General Information of Drug (ID: DM857X2)

Drug Name

benzyl bromide

Synonyms

BENZYL BROMIDE; 100-39-0; (Bromomethyl)benzene; alpha-Bromotoluene; Bromophenylmethane; Benzene, (bromomethyl)-; Benzene, bromomethyl-; Phenylmethyl bromide; 1-Bromotoluene; benzylbromide; Cyclite; bromomethylbenzene; A-BROMOTOLUENE; Toluene, alpha-bromo-; BnBr; NSC 8041; UNII-XR75BS721D; HSDB 369; .alpha.-Bromotoluene; .omega.-Bromotoluene; CCRIS 5980; EINECS 249-248-3; EINECS 202-847-3; UN1737; Toluene, .alpha.-bromo-; ALPHA-BROMOPHENYLMETHANE; AI3-15300; XR75BS721D; CHEMBL1085946; CHEBI:59858; AGEZXYOZHKGVCM-UHFFFAOYSA-N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

171.03

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

0

Chemical Identifiers

Formula: C7H7Br
IUPAC Name: bromomethylbenzene
Canonical SMILES: C1=CC=C(C=C1)CBr
InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 7498
ChEBI ID: CHEBI:59858
CAS Number: 100-39-0
TTD ID: D0K6RG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transformation-sensitive protein p120 (TRPA1)	TTELV3W	TRPA1_HUMAN	Activator	[2]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
C-X-C chemokine receptor type 4 (CXCR4)	OTUFSBX2	CXCR4_HUMAN	Gene/Protein Processing	[3]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[3]
Interleukin-1 beta (IL1B)	OT0DWXXB	IL1B_HUMAN	Gene/Protein Processing	[3]
Interleukin-1 receptor type 2 (IL1R2)	OT0G7E35	IL1R2_HUMAN	Gene/Protein Processing	[3]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[3]
Phorbol-12-myristate-13-acetate-induced protein 1 (PMAIP1)	OTXEE550	APR_HUMAN	Gene/Protein Processing	[3]
Tumor necrosis factor-inducible gene 6 protein (TNFAIP6)	OT1SLUZH	TSG6_HUMAN	Gene/Protein Processing	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6294).
2	Transient receptor potential ankyrin 1 antagonists block the noxious effects of toxic industrial isocyanates and tear gases. FASEB J. 2009 Apr;23(4):1102-14.
3	Prediction of the contact sensitizing potential of chemicals using analysis of gene expression changes in human THP-1 monocytes. Toxicol Lett. 2010 Nov 10;199(1):51-9.