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3,5-Dimethoxyphenol (Standard)

CAT: 0804-HY-W001117R-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W001117R-01Size:10 mg
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Description
3,5-Dimethoxyphenol is a toxin metabolite, found in human consuming yew leaves[1].
CAS Number
500-99-2
UNSPSC
12352005
Hazard Statement
H315-H319-H335-H401-H411
Target
Endogenous Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Smiles
OC1=CC(OC)=CC(OC)=C1
Molecular Formula
C8H10O3
Molecular Weight
154.16
Precautions
P261-P264-P271-P273-P280-P302+P352-P305+P351+P338-P362-P391-P403+P233-P405-P501
References & Citations
[1]Grobosch T, et al. Fatal poisoning with Taxus baccata: quantification of paclitaxel (taxol A), 10-deacetyltaxol, baccatin III, 10-deacetylbaccatin III, cephalomannine (taxol B), and 3,5-dimethoxyphenol in body fluids by liquid chromatography-tandem mass spectrometry. J Anal Toxicol. 2012 Jan-Feb;36 (1) :36-43.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

3,5-Dimethoxyphenol

3,5-Dimethoxyphenol is a member of phenols and a member of methoxybenzenes.

CAS Number500-99-2
PubChem CID10383
IUPAC Name3,5-dimethoxyphenol
Molecular FormulaC8H10O3
Molecular Weight154.16
XLogP1.6
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity104
SMILES
COC1=CC(=CC(=C1)O)OC
InChI
InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
InChIKey
XQDNFAMOIPNVES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethoxyphenol
CAS: 500-99-2
CID: 10383
Formula: C8H10O3
MW: 154.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.16
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass154.062994177
Monoisotopic Mass154.062994177
Topological Polar Surface Area38.7 Ų
Heavy Atom Count11
Formal Charge0
Complexity104
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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