ContaminantDB: 1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:32:56 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044758

Identification

Common Name

1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone

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

C₂₀H₁₇N₇O₂

Average Molecular Mass

387.403 g/mol

Monoisotopic Mass

387.144 g/mol

CAS Registry Number

93686-63-6

IUPAC Name

1,4-diamino-3-(2-butyl-2H-1,2,3,4-tetrazol-5-yl)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile

Traditional Name

1,4-diamino-3-(2-butyl-1,2,3,4-tetrazol-5-yl)-9,10-dioxoanthracene-2-carbonitrile

SMILES

CCCCN1N=NC(=N1)C1=C(N)C2=C(C(N)=C1C#N)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C20H17N7O2/c1-2-3-8-27-25-20(24-26-27)13-12(9-21)16(22)14-15(17(13)23)19(29)11-7-5-4-6-10(11)18(14)28/h4-7H,2-3,8,22-23H2,1H3

InChI Key

ZQWOXBXZVXFUED-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
Aryl ketone
Azole
Tetrazole
Vinylogous amide
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Nitrile
Carbonitrile
Azacycle
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
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	0.12 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	17.1	ChemAxon
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.73 m³·mol⁻¹	ChemAxon
Polarizability	40.82 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	splash10-00dr-1009000000-602528e8b982da51c739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-5049000000-34fcdfd74a3b888b1db3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ri-6890000000-314c2c55295292c2ef9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0009000000-817e3658ccf7c466276f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05o9-0009000000-cf15090b7f0ca79a4d9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-9021000000-8ee2760ddfb00c63a41e	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

53421793

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

1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone (CHEM044758)

Structure for CHEM044758: 1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone