ContaminantDB: UAX-1179

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:32:08 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043020

Identification

Common Name

UAX-1179

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₄₈N₄O₆

Average Molecular Mass

488.670 g/mol

Monoisotopic Mass

488.357 g/mol

CAS Registry Number

351197-46-1

IUPAC Name

(2-{2-[({[5-(2-hydroxy-9-methyl-3,6-dioxa-1,9-diazadec-1-en-1-yl)-1,3,3-trimethylcyclohexyl]methyl}-C-hydroxycarbonimidoyl)oxy]ethoxy}ethyl)dimethylamine

Traditional Name

(2-{2-[({[5-(2-hydroxy-9-methyl-3,6-dioxa-1,9-diazadec-1-en-1-yl)-1,3,3-trimethylcyclohexyl]methyl}-C-hydroxycarbonimidoyl)oxy]ethoxy}ethyl)dimethylamine

SMILES

CN(C)CCOCCOC(O)=NCC1(C)CC(CC(C)(C)C1)N=C(O)OCCOCCN(C)C

InChI Identifier

InChI=1S/C24H48N4O6/c1-23(2)16-20(26-22(30)34-15-13-32-11-9-28(6)7)17-24(3,18-23)19-25-21(29)33-14-12-31-10-8-27(4)5/h20H,8-19H2,1-7H3,(H,25,29)(H,26,30)

InChI Key

ALANNFAXTFZBEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Carbamic acid ester
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.054 g/L	ALOGPS
logP	2.04	ALOGPS
logP	-2.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	56.41 Å³	ChemAxon
Number of Rings	1	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	splash10-00c0-0129100000-985237edfc79ecaac2a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-3918100000-a034028e5aaf33026abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-046r-2956000000-49aca5aa598e83c8863b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-1549100000-0d15d3f55f928bdbcdd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bc-7966000000-f881a58e1048ceaf21e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-3933000000-8f5cec903c5d269377bd	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

53424022

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

UAX-1179 (CHEM043020)

Structure for CHEM043020: UAX-1179