ContaminantDB: Meclocycline sulfosalicylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:14:44 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018426

Identification

Common Name

Meclocycline sulfosalicylate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Meclan	Kegg
(4S,4AR,5S,5ar,12as)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate; 2-hydroxy-5-sulfobenzoate	Generator
(4S,4AR,5S,5ar,12as)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate; 2-hydroxy-5-sulphobenzoate	Generator
(4S,4AR,5S,5ar,12as)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid; 2-hydroxy-5-sulphobenzoic acid	Generator
Meclocycline sulfosalicylic acid	Generator
Meclocycline sulphosalicylate	Generator
Meclocycline sulphosalicylic acid	Generator
(4S,4AR,5S,5ar,12as)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate
2-hydroxy-5-sulfobenzoate
2-hydroxy-5-sulphobenzoate
(4S,4AR,5S,5ar,12as)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid
2-hydroxy-5-sulphobenzoic acid

Chemical Formula

C₂₉H₂₇ClN₂O₁₄S

Average Molecular Mass

695.050 g/mol

Monoisotopic Mass

694.087 g/mol

CAS Registry Number

73816-42-9

IUPAC Name

(4S,4aR,5S,5aR,12aS)-7-chloro-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid; 2-hydroxy-5-sulfobenzoic acid

Traditional Name

samil; sulfosalicylic acid

SMILES

OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O.[H][C@]1(O)[C@]2([H])C(=C)C3=C(Cl)C=CC(O)=C3C(=O)C2=C(O)[C@]2(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]12[H]

InChI Identifier

InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1

InChI Key

FYSVKUUNXYGFLA-CCHMMTNSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Tetracene
Naphthacene
Anthracene carboxylic acid or derivatives
3-sulfobenzoic acid
Sulfobenzoic acid
Sulfosalicylic acid or derivatives
Benzenesulfonate
Hydroxybenzoic acid
Tetralin
Salicylic acid or derivatives
Salicylic acid
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzoic acid or derivatives
Benzoic acid
Aryl ketone
Benzoyl
Cyclohexenone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Tertiary alcohol
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Polyol
Enol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organohalogen compound
Organochloride
Aromatic homopolycyclic compound

Molecular Framework

Not Available

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	0.19 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-4.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	13.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.41 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-0002-0000009000-48faf62661e8eee0e0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-48faf62661e8eee0e0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000009000-48faf62661e8eee0e0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000009000-b344875f8d24f0c7de1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000009000-b344875f8d24f0c7de1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000009000-b344875f8d24f0c7de1f	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

DBSALT002414

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

Not Available

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

Meclocycline sulfosalicylate (CHEM018426)

Structure for CHEM018426: Meclocycline sulfosalicylate