Ancymidol (CED0014861)

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:03 UTC

Update Date

2026-08-19 10:23:22 UTC

Accession Number

CHEM008099

Identification

Common Name

Ancymidol

Class

Small Molecule

Description

Ancymidol is an organic compound with the chemical formula C15H16N2O2 and an average molecular weight of 256.31 g/mol. Ancymidol belongs to the anisoles, a subclass of phenol ethers within the organic compounds. This substance is associated with 22 recorded sources. Within the category of electrical and electronic equipment, it is found in or released from antennas, auxiliary devices, colour television systems, communication cables or conductors, and electric hearing aids, among 11 other sources. It is also identified in household cleaning and consumer products, specifically in soap dispensers, match receptables or boxes, and non electric simulated smoking devices, as well as pipe accessories. Additionally, ancymidol is found in building and construction materials, including sunshades awnings or outside screens.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-05p9-4930000000-acaf60ee7edde67a475f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-8900000000-695d49a3e93747ef397e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-9800000000-84473a26075b3e9e3d89	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2490000000-a51ec5d9f9ee9dfdaf39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-712445ebb3eb77e55131	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-9600000000-c1a0f07169d719310594	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-9600000000-a6283d622f985ace31ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-92cfb69447f0171a777c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057i-1690000000-c2c5a6808cb52bbc644e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-6930000000-ebda04d13eda311682cb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-9de2959b6567162e560c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-6590000000-7339557c4491247bfdf0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9730000000-0a55496ce4fc3732c45c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-beea9408007d38d6cee8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0490000000-35022949ace4be1bef6e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05gm-3940000000-533ec12958ac6569110a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0390000000-3db0d745f6bffcc6be2f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-6960000000-102c490aceb9dd657c1a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-4920000000-269ad1df4aa91e3f68d2	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2002.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
558	Match Receptables Or Boxes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
649	Pins Clothes	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	98.4793
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2378.92
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	831.352
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	2550.42
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	2416.52
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2952.04
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	1955.73
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	79.4062
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	83.2987
Click to view 3D structure	C-C chemokine receptor type 6	O54689	Mus musculus	Predicted (SEA)	5.99439
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	89.2152
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	2244.86
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	901.027
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2813.47
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3398.43
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	858.521
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	4158.94
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	2641.03
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	1012.04
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	689.277
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	689.666
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1029.95
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	236.039
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	1474.54
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	868.252