ContaminantDB: dixyrazine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:12:19 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043725

Identification

Common Name

dixyrazine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Esucos	Kegg

Chemical Formula

C₂₄H₃₃N₃O₂S

Average Molecular Mass

427.610 g/mol

Monoisotopic Mass

427.229 g/mol

CAS Registry Number

2470-73-7

IUPAC Name

2-[2-(4-{2-[(10H-phenothiazin-10-yl)methyl]propyl}piperazin-1-yl)ethoxy]ethan-1-ol

Traditional Name

dixyrazine

SMILES

CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

InChI Key

MSYUMPGNGDNTIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
Para-thiazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Dialkyl ether
Thioether
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Alcohol
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	0.033 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.52	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.75 m³·mol⁻¹	ChemAxon
Polarizability	49.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-7497000000-d27f8f7d2749e74e7619	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-004i-0260900000-866cb7cf1cd558f0a059	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-9300000000-3014f2bd488564eb7389	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-0002-9300000000-ba9025450112b81ae9a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0020900000-b0ff869af82cdc31c87b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-b736bfc0d71b51ba5e55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-9510000000-ffded9c23761187f5a59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 5V, Positive	splash10-004i-0010900000-044e1aee495c3e0812a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-0002-9400000000-01412701b8aad24bad31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0000900000-d16c557d960fd64140d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0010900000-9640ef66690e2a346f12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 70V, Positive	splash10-0002-9300000000-87e1638728e0e2343ae5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0f9b-6930000000-8c40a77232d1dc1fed73	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0fbj-4950000000-6763e8ca07e1315ddf76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0010900000-ccd7736a995dfe8defad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-b403ccf77e77eb99d73c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004r-1890000000-89f13ec49640ee96590b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0f6t-9820000000-03359689dd086234923d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0002-9610000000-75f069463bd76d0295f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-000t-6910000000-0690b9d0a4ce7f84563e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0093800000-b93cb4c8bb49a1869fcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-1291100000-c8c37f78d7afcb9295f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-7980000000-510c1e199dd5a632361f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1203900000-36b6b44b44e31656e506	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016s-2409300000-44e0af85af25c566c3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-6900000000-262e2f0565737ae66b56	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

DB13784

HMDB ID

HMDB0251503

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

Dixyrazine

Chemspider ID

16265

ChEBI ID

Not Available

PubChem Compound ID

17182

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

dixyrazine (CHEM043725)

Structure for CHEM043725: dixyrazine