Uvinul 3030 (CED0108009)

Record Information

Version

1.0

Creation Date

2016-06-03 13:43:17 UTC

Update Date

2026-08-23 03:17:11 UTC

SynCED ID

CED0108009

Secondary Accession Numbers

CHEM045820

Identification

Common Name

Uvinul 3030

Class

Small Molecule

Description

Uvinul 3030 is an organic compound with the formula C69H48N4O8. Uvinul 3030 belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,061 g/mol, Uvinul 3030 is a heavy molecule. Industrially, the compound is used as a UV stabilizer. It has been identified in three recorded sources, including drinking water and water supply systems, as well as electrical and electronic equipment such as selectors and antennas. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoic acid	Generator

Chemical Formula

C₆₉H₄₈N₄O₈

Average Molecular Mass

1061.163 g/mol

Monoisotopic Mass

1060.347 g/mol

CAS Registry Number

178671-58-4

IUPAC Name

3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoate

Traditional Name

3-{[2-cyano-2-(diphenylmethylidene)acetyl]oxy}-2,2-bis({[2-cyano-2-(diphenylmethylidene)acetyl]oxy}methyl)propyl 2-cyano-3,3-diphenylprop-2-enoate

SMILES

O=C(OCC(COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)(COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2

InChI Key

CVSXFBFIOUYODT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Nitrile
Carbonitrile
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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

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	0.00067 g/L	ALOGPS
logP	7.24	ALOGPS
logP	14.38	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	200.36 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	344.42 m³·mol⁻¹	ChemAxon
Polarizability	112.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9060000050-5716af9066a2a9e61b88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0il0-1090000040-46f10ae0219e7e0d7590	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0190000000-df33b5857f51c4f6827d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9030000000-1e89b006e9bc3d27983c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-3090000100-73ee58d39866c379e299	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1190000000-7832266a4ceb0ab43882	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2046.0 Log mg/kg [1200:3600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000529	Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000532	Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.	Electrical & Electronic Equipment	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.283 Low confidence Statistical Significance 0.0491 Supporting Reference Compounds 167 E-value 382.318
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.276 Low confidence Statistical Significance 0.0453 Supporting Reference Compounds 141 E-value 352.968
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.314 Statistical Significance 0.0029 Supporting Reference Compounds 40 E-value 22.6541
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.268 Low confidence Statistical Significance 0.0461 Supporting Reference Compounds 129 E-value 358.729
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.314 Statistical Significance 0.0092 Supporting Reference Compounds 55 E-value 72.0105
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.268 Low confidence Statistical Significance 0.0598 Supporting Reference Compounds 173 E-value 465.85
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.268 Low confidence Statistical Significance 0.0165 Supporting Reference Compounds 12 E-value 128.685
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.268 Low confidence Statistical Significance 0.028 Supporting Reference Compounds 35 E-value 217.744
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.283 Low confidence Statistical Significance 0.0278 Supporting Reference Compounds 65 E-value 216.187
Click to view 3D structure	Sortase A	Q8CM62	Streptococcus mutans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 1 E-value 29.5049
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.314 Statistical Significance 0.0016 Supporting Reference Compounds 20 E-value 12.4559
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.282 Low confidence Statistical Significance 0.1203 Supporting Reference Compounds 332 E-value 936.682
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.283 Low confidence Statistical Significance 0.0875 Supporting Reference Compounds 226 E-value 681.259
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.283 Low confidence Statistical Significance 0.0876 Supporting Reference Compounds 227 E-value 681.648
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.283 Low confidence Statistical Significance 0.1157 Supporting Reference Compounds 296 E-value 900.793
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.259 Low confidence Statistical Significance 0.0119 Supporting Reference Compounds 25 E-value 92.8741
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.259 Low confidence Statistical Significance 0.0307 Supporting Reference Compounds 55 E-value 238.919
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.259 Low confidence Statistical Significance 0.0136 Supporting Reference Compounds 23 E-value 105.719
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.273 Low confidence Statistical Significance 0.2499 Supporting Reference Compounds 562 E-value 1945.22
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.269 Low confidence Statistical Significance 0.0701 Supporting Reference Compounds 112 E-value 545.957
Click to view 3D structure	Cathepsin K	P43236	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.276 Low confidence Statistical Significance 0.0093 Supporting Reference Compounds 17 E-value 72.5555
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.255 Low confidence Statistical Significance 0.491 Supporting Reference Compounds 1301 E-value 3822.79
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.282 Low confidence Statistical Significance 0.3299 Supporting Reference Compounds 553 E-value 2568.32
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.25 Low confidence Statistical Significance 0.1621 Supporting Reference Compounds 310 E-value 1261.62
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.25 Low confidence Statistical Significance 0.1529 Supporting Reference Compounds 297 E-value 1190.08