Demethylbatatasin IV

Base Information

• Chemical Name: Demethylbatatasin IV
• CAS No.: 113276-63-4
• Molecular Formula: C14H14 O3
• Molecular Weight: 230.2592
• DSSTox Substance ID: DTXSID70331914
• Nikkaji Number: J2.772.111G
• Wikidata: Q27106370
• Metabolomics Workbench ID: 27974
• ChEMBL ID: CHEMBL474628
• Mol file: 113276-63-4.mol

Synonyms:Demethylbatatasin IV;2',3,5-trihydroxybibenzyl;113276-63-4;CHEBI:4395;5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol;CHEMBL474628;SCHEMBL4740188;BDBM64584;DTXSID70331914;2'',3,5-Trihydroxybibenzyl (2);LMPK13090033;5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol;Q27106370

Chemical Property of Demethylbatatasin IV

Chemical Property:

• Vapor Pressure: 1.5E-07mmHg at 25°C
• Boiling Point: 417.1°C at 760 mmHg
• Flash Point: 203.6°C
• PSA: 60.69000
• Density: 1.291g/cm³
• LogP: 2.58860
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.094294304
• Heavy Atom Count: 17
• Complexity: 222

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O

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