ContaminantDB: Ancymidol

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:03 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008099

Identification

Common Name

Ancymidol

Class

Small Molecule

Description

A tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Rest	ChEBI
Abide	ChEBI
alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzyl alcohol	ChEBI
alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzylalkohol	ChEBI
alpha-Cyclopropyl-alpha-(4-methoxyphenyl)-5-pyrimidinemethanol	ChEBI
Ancymidole	ChEBI
EL-531	ChEBI
Reducymol	ChEBI
a-Cyclopropyl-4-methoxy-a-(pyrimidin-5-yl)benzyl alcohol	Generator
Α-cyclopropyl-4-methoxy-α-(pyrimidin-5-yl)benzyl alcohol	Generator
a-Cyclopropyl-4-methoxy-a-(pyrimidin-5-yl)benzylalkohol	Generator
Α-cyclopropyl-4-methoxy-α-(pyrimidin-5-yl)benzylalkohol	Generator
a-Cyclopropyl-a-(4-methoxyphenyl)-5-pyrimidinemethanol	Generator
Α-cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinemethanol	Generator
Ancymidol	MeSH
Cyclopropyl-(4-methoxyphenyl)-5-pyrimidinemethanol	MeSH

Chemical Formula

C₁₅H₁₆N₂O₂

Average Molecular Mass

256.305 g/mol

Monoisotopic Mass

256.121 g/mol

CAS Registry Number

12771-68-5

IUPAC Name

cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol

Traditional Name

ancymidol

SMILES

COC1=CC=C(C=C1)C(O)(C1CC1)C1=CN=CN=C1

InChI Identifier

InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

InChI Key

HUTDUHSNJYTCAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Heteroaromatic compound
Tertiary alcohol
Ether
Azacycle
Organoheterocyclic compound
Alcohol
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:73171 )
pyrimidines (CHEBI:73171 )
Pesticides (C18774 )
a small molecule (CPD-4022 )

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	1.73 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	1.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.32 m³·mol⁻¹	ChemAxon
Polarizability	27.07 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p9-4930000000-acaf60ee7edde67a475f	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 - 60V, Positive	splash10-001r-8900000000-695d49a3e93747ef397e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001r-9800000000-84473a26075b3e9e3d89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-2490000000-a51ec5d9f9ee9dfdaf39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0090000000-712445ebb3eb77e55131	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-9600000000-c1a0f07169d719310594	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-9600000000-a6283d622f985ace31ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-92cfb69447f0171a777c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057i-1690000000-c2c5a6808cb52bbc644e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-6930000000-ebda04d13eda311682cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-9de2959b6567162e560c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6590000000-7339557c4491247bfdf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9730000000-0a55496ce4fc3732c45c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-beea9408007d38d6cee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0490000000-35022949ace4be1bef6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gm-3940000000-533ec12958ac6569110a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-3db0d745f6bffcc6be2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-6960000000-102c490aceb9dd657c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-4920000000-269ad1df4aa91e3f68d2	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

HMDB0248390

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-4022

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

23841

ChEBI ID

73171

PubChem Compound ID

Not Available

Kegg Compound ID

C18774

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18832186

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22749285

Ancymidol (CHEM008099)

Structure for CHEM008099: Ancymidol