ContaminantDB: 6-(HYDROXYMETHYL)-4-PHENYL-3,4-DIHYDRO-2H-CHROMEN-2-OL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:15 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044592

Identification

Common Name

6-(HYDROXYMETHYL)-4-PHENYL-3,4-DIHYDRO-2H-CHROMEN-2-OL

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₃

Average Molecular Mass

256.301 g/mol

Monoisotopic Mass

256.110 g/mol

CAS Registry Number

959624-24-9

IUPAC Name

6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-ol

Traditional Name

6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-ol

SMILES

OCC1=CC2=C(OC(O)CC2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C16H16O3/c17-10-11-6-7-15-14(8-11)13(9-16(18)19-15)12-4-2-1-3-5-12/h1-8,13,16-18H,9-10H2

InChI Key

DRPFJHGJDRIHLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavans

Direct Parent

Neoflavans

Alternative Parents

Substituents

Neoflavan
Chromane
Benzopyran
1-benzopyran
Monocyclic benzene moiety
Benzenoid
Hemiacetal
Oxacycle
Organoheterocyclic compound
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.36	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.03 m³·mol⁻¹	ChemAxon
Polarizability	27.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0290000000-5368185648cab04e741e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08ia-0490000000-94b31089a16587ca0bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-3910000000-f1df9e2880b5c4aba067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-bd0cd843a6e1b4baf22c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-c1e04da1b732fdebcbe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056v-5920000000-c784e25e4d08480a2096	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

54761596

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

6-(HYDROXYMETHYL)-4-PHENYL-3,4-DIHYDRO-2H-CHROMEN-2-OL (CHEM044592)

Structure for CHEM044592: 6-(HYDROXYMETHYL)-4-PHENYL-3,4-DIHYDRO-2H-CHROMEN-2-OL