ContaminantDB: Isochlortetracyclin

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:09:04 UTC

Update Date

2026-03-31 17:59:46 UTC

Accession Number

CHEM042745

Identification

Common Name

Isochlortetracyclin

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboximidate	Generator

Chemical Formula

C₂₂H₂₃ClN₂O₈

Average Molecular Mass

478.880 g/mol

Monoisotopic Mass

478.114 g/mol

CAS Registry Number

514-53-4

IUPAC Name

6-(7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboximidic acid

Traditional Name

6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboximidic acid

SMILES

CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(O)=N)C1=O)C1(C)OC(=O)C2=C(O)C=CC(Cl)=C12

InChI Identifier

InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)

InChI Key

ZDCFZNSICAQKSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Phthalide
Benzofuranone
Isobenzofuranone
Isocoumaran
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Tertiary alcohol
Vinylogous acid
Cyclic alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Lactone
Carboxylic acid ester
Ketone
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Enol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Amine
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
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	0.13 g/L	ALOGPS
logP	1.06	ALOGPS
logP	-3.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	14.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.54 m³·mol⁻¹	ChemAxon
Polarizability	45.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-01t9-0000900000-49dc83748f8a1f4b46f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0112900000-60abfc917afd97e36300	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adi-6629300000-3ba088b2c583685ee526	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0000900000-d62cf1638bb81eeec81a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-0004900000-49be2fd5d29da6a62513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-3029000000-889f2e6367b008238d6d	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

54738156

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

Isochlortetracyclin (CHEM042745)

Structure for CHEM042745: Isochlortetracyclin