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4-bromophenol - Substance Summary (SID 17395453)


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


Literature

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Data Source:   
Depositor: KEGG
External ID: C14453

Depositor-Supplied Synonyms: (Total: 3)
Sort:
4-BROMOPHENOL
C14453
106-41-2


Properties Computed from Structure:
Molecular Weight173.0073 [g/mol]
Molecular FormulaC6H5BrO
XLogP32.6
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count0
Tautomer Count2
Exact Mass171.952377
MonoIsotopic Mass171.952377
Topological Polar Surface Area20.2
Heavy Atom Count8
Formal Charge0
Complexity66.9
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 4-bromophenol
Canonical SMILES: C1=CC(=CC=C1O)Br
InChI: InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: GZFGOTFRPZRKDS-UHFFFAOYSA-N


Substance Information:
SID 17395453   
Deposit Date: 2006-11-22
Modify Date: 2008-09-10

CID 7808   
Create Date: 2005-03-26

Related Substances:
Same: 29 Links

Similar Substances: 314 Links


Depositor-Supplied Comments:
CAS: 106-41-2
PDB-CCD: BML
Is a reactant or product of enzyme EC 1.14.14.1
     
Compound Displayed

2D

3D
Compound ID7808
Molecular Weight173.0073 [g/mol]
Molecular FormulaC6H5BrO
XLogP32.6
H-Bond Donor1
H-Bond Acceptor1


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