ContaminantDB: Spirotetramat cis-ketohydroxy BYI08330

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:04:43 UTC

Update Date

2016-11-09 01:22:46 UTC

Accession Number

CHEM042676

Identification

Common Name

Spirotetramat cis-ketohydroxy BYI08330

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

C₁₈H₂₃NO₄

Average Molecular Mass

317.385 g/mol

Monoisotopic Mass

317.163 g/mol

CAS Registry Number

1172134-11-0

IUPAC Name

3-(2,5-dimethylphenyl)-2,3-dihydroxy-8-methoxy-1-azaspiro[4.5]dec-1-en-4-one

Traditional Name

3-(2,5-dimethylphenyl)-2,3-dihydroxy-8-methoxy-1-azaspiro[4.5]dec-1-en-4-one

SMILES

COC1CCC2(CC1)N=C(O)C(O)(C2=O)C1=C(C)C=CC(C)=C1

InChI Identifier

InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)

InChI Key

XOVCVOLJZHNHLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Azaspirodecane
P-xylene
Xylene
Acyloin
Monocyclic benzene moiety
Benzenoid
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Tertiary alcohol
Pyrrole
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Alcohol
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	0.082 g/L	ALOGPS
logP	1.44	ALOGPS
logP	3.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.69 m³·mol⁻¹	ChemAxon
Polarizability	34.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-014i-0239000000-0c5eb20c8b14eadf46d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-0901000000-ecc3a06cbd7989719f58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r0r-6900000000-c46b43d07d4f7a454930	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0395000000-16e9f1989e0b095c1c7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-1962000000-ae3181be936b5332b6a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-5900000000-f70aebbec8b8a18b51a0	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

71312325

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

Spirotetramat cis-ketohydroxy BYI08330 (CHEM042676)

Structure for CHEM042676: Spirotetramat cis-ketohydroxy BYI08330