ContaminantDB: 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:18:06 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045453

Identification

Common Name

1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

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
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	Generator
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
1-Amino-4-[(3-amino-2,4,6-trimethyl-5-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator

Chemical Formula

C₂₃H₂₁N₃O₈S₂

Average Molecular Mass

531.550 g/mol

Monoisotopic Mass

531.077 g/mol

CAS Registry Number

24124-40-1

IUPAC Name

1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Traditional Name

1-amino-4-[(3-amino-2,4,6-trimethyl-5-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid

SMILES

CC1=C(N)C(C)=C(C(C)=C1NC1=CC(=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C23H21N3O8S2/c1-9-18(24)10(2)23(36(32,33)34)11(3)20(9)26-14-8-15(35(29,30)31)19(25)17-16(14)21(27)12-6-4-5-7-13(12)22(17)28/h4-8,26H,24-25H2,1-3H3,(H,29,30,31)(H,32,33,34)

InChI Key

LQWXDEOZWGMSAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
P-methylbenzenesulfonate
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
M-phenylenediamine
Phenylenediamine
Aniline or substituted anilines
Aryl ketone
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Vinylogous amide
Sulfonyl
Organosulfonic acid
Ketone
Secondary amine
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.033 g/L	ALOGPS
logP	0.3	ALOGPS
logP	2.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	51.75 Å³	ChemAxon
Number of Rings	4	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	splash10-02aj-0000490000-1e6742c38829f5a4bf9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx0-0112920000-e75498a60a204522853b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00si-0318900000-be09ba1fd124198b4da1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000290000-2c98436776eb579c6c18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-2001950000-89fc2c3cff3b6f873f3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9011210000-bab92916ebede8fe42b5	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

90368

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

1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid (CHEM045453)

Structure for CHEM045453: 1-amino-4-(3-amino-2,4,6-trimethyl-5-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid