ContaminantDB: 4-Methoxy-3,3',5-trihydroxybibenzyl

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:24:25 UTC

Update Date

2016-11-09 01:17:48 UTC

Accession Number

CHEM023979

Identification

Common Name

4-Methoxy-3,3',5-trihydroxybibenzyl

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-N-[3-(azepan-1-yl)-1,2-dihydroquinoxalin-2-ylidene]benzene-1-sulphonamide	Generator

Chemical Formula

C₂₀H₂₃N₅O₂S

Average Molecular Mass

397.494 g/mol

Monoisotopic Mass

397.157 g/mol

CAS Registry Number

149981-95-3

IUPAC Name

4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzene-1-sulfonamide

Traditional Name

4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzenesulfonamide

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC=C2N=C1N1CCCCCC1

InChI Identifier

InChI=1S/C20H23N5O2S/c21-15-9-11-16(12-10-15)28(26,27)24-19-20(25-13-5-1-2-6-14-25)23-18-8-4-3-7-17(18)22-19/h3-4,7-12H,1-2,5-6,13-14,21H2,(H,22,24)

InChI Key

QXSSXKUBUFTBPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Diazanaphthalene
Quinoxaline
Benzenesulfonyl group
Aniline or substituted anilines
Dialkylarylamine
Aminopyrazine
Azepane
Pyrazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.041 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.78 m³·mol⁻¹	ChemAxon
Polarizability	42.18 Å³	ChemAxon
Number of Rings	4	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	splash10-000t-0209000000-abdfabdaccc19cf535bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1935000000-2b349a41cbf61472a335	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9010000000-9b016ff519bc2a68bfe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0109000000-c88eba203792f192d507	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052e-0629000000-4c26538a3bbd9df8004f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-1915000000-26e487e6dbca18c3f4f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-f755e8b306271908ac62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-1519000000-2257397eaec06e75b8dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3390000000-b3283f5de0d191079ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-06316159fb809ea825a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0119000000-9e7cf5a6c30dca026d22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-6619000000-16c4c4ecf26d0038319e	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

HMDB0302012

FooDB ID

FDB001745

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

345288

ChEBI ID

Not Available

PubChem Compound ID

389572

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

4-Methoxy-3,3',5-trihydroxybibenzyl (CHEM023979)

Structure for CHEM023979: 4-Methoxy-3,3',5-trihydroxybibenzyl