ContaminantDB: 4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:06:44 UTC

Update Date

2016-11-09 01:23:06 UTC

Accession Number

CHEM044354

Identification

Common Name

4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₈H₁₆N₂O₁₀S₂

Average Molecular Mass

604.560 g/mol

Monoisotopic Mass

604.025 g/mol

CAS Registry Number

Not Available

IUPAC Name

4,4'-diamino-9,9',10,10'-tetraoxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-3,3'-disulfonic acid

Traditional Name

4,4'-diamino-9,9',10,10'-tetraoxo-[1,1'-bianthracene]-3,3'-disulfonic acid

SMILES

NC1=C(C=C(C2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)

InChI Key

HMHNPBXGEXSGLR-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
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Ketone
Organic nitrogen compound
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen 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	0.011 g/L	ALOGPS
logP	0.79	ALOGPS
logP	-0.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.03 m³·mol⁻¹	ChemAxon
Polarizability	57.37 Å³	ChemAxon
Number of Rings	6	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	splash10-052r-0000096000-e9c03247fcef77ddc071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05i0-0000391000-494f3fdda45558707e50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-1024970000-13924ca45f14c1cf114b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000019000-e730411b552f39b0f9f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-2000397000-338237f66477a5f71aff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9001430000-7475979cc70dd4caaa64	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

80120

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

4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid (CHEM044354)

Structure for CHEM044354: 4,4'-diamino-9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo[1,1'-bianthracene]-3,3'-disulfonic acid