ChemFOnt: Showing chemical card for [(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid (CFc000163359)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:08 UTC

Chemfont ID

CFc000163359

Molecule Identification

Common Name

[(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid

Definition

[(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. Based on a literature review very few articles have been published on [(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3-Chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamate	Generator

Chemical Formula

C₉H₈ClNO₆

Average Molecular Weight

261.61

Monoisotopic Molecular Weight

261.0040147

IUPAC Name

[(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid

Traditional Name

(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(O)=NC(O)=O)C(O)=C(O)C(O)=C1Cl

InChI Identifier

InChI=1S/C9H8ClNO6/c1-2-3(8(15)11-9(16)17)5(12)7(14)6(13)4(2)10/h12-14H,1H3,(H,11,15)(H,16,17)

InChI Key

XTZDPHMXZAMDGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Pyrogallols and derivatives

Alternative Parents

Substituents

Pyrogallol derivative
P-cresol
4-chlorophenol
2-chlorophenol
M-cresol
3-chlorophenol
2-halophenol
3-halophenol
4-halophenol
Toluene
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Carbonic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	1.47	ALOGPS
logP	2.51	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.67 m³·mol⁻¹	ChemAxon
Polarizability	22.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0182951

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid (CFc000163359)

MOL for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D MOL for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D SDF for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D-SDF for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

PDB for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D PDB for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

SMILES for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

INCHI for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

Structure for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D Structure for CFc000163359 ([(3-chloro-4,5,6-trihydroxy-2-methylphenyl)(hydroxy)methylidene]carbamic acid)