[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate (CED0080363)

Record Information

Version

1.0

Creation Date

2026-08-22 11:41:23 UTC

Update Date

2026-08-22 11:41:23 UTC

Accession Number

CHEM214280

Identification

Common Name

[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate

Class

Small Molecule

Description

[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 637.70 g/mol, [(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate is a heavy molecule. This compound has the chemical formula C35H27NO9S. It has been found in or released from one recorded source: Electrical & Electronic Equipment (Amplifiers).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₂₇NO₉S

Average Molecular Mass

637.700 g/mol

Monoisotopic Mass

637.141 g/mol

CAS Registry Number

132413-50-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1

InChI Key

RITGYQZMPNVVEG-PXPWAULYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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
3390.0	Log mg/kg	[1900:6000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
505	Amplifiers	Electrical & Electronic Equipment	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	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	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Leukotriene C4 synthase	A6XA80	Cavia porcellus	Predicted (SEA)	0.233548
Click to view 3D structure	Dipeptidyl peptidase 1	P53634	Humans	Predicted (SEA)	8.40772
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	16.8933
Click to view 3D structure	GMP synthase [glutamine-hydrolyzing]	Q3THK7	Mus musculus	Predicted (SEA)	10.0426
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	1.94623
Click to view 3D structure	Ectonucleoside triphosphate diphosphohydrolase 1	P55772	Mus musculus	Predicted (SEA)	0.622794
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	295.905
Click to view 3D structure	Plasminogen activator inhibitor 1	P05121	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	853.617
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1226.67
Click to view 3D structure	Genome polyprotein	P03313	Coxsackievirus B3 (strain Nancy)	Predicted (SEA)	0.700643
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	564.251
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	16.4262
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1203.55
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	545.567
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	50.1349
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	593.834
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	180.143
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	3090.3
Click to view 3D structure	Galectin-9	O00182	Humans	Predicted (SEA)	16.1148
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	1220.36
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	5284.48
Click to view 3D structure	Muscarinic receptor 4	Q8VH25	Cavia porcellus	Predicted (SEA)	12.2223
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	206.845