Pelvirinic acid (CED0000151)

Record Information

Version

1.0

Creation Date

2026-04-03 11:01:27 UTC

Update Date

2026-08-24 03:12:50 UTC

Accession Number

CHEM063888

Identification

Common Name

Pelvirinic acid

Class

Small Molecule

Description

Pelvirinic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C7H5I2N1O3 and an average molecular weight of 404.93 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₅I₂N₁O₃

Average Molecular Mass

404.930 g/mol

Monoisotopic Mass

404.836 g/mol

CAS Registry Number

101-29-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OC(=O)CN1C=C(I)C(=O)C(I)=C1

InChI Identifier

InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)

InChI Key

PVBALTLWZVEAIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Polyhalopyridine
Dihydropyridine
Aryl halide
Aryl iodide
Hydropyridine
Pyridine
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organoiodide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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
1126.0	Log mg/kg	[630:2000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
632	Apparel	Textiles, leather & furnishings	Not Available
643	Headwear	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	Aldo-keto reductase family 1 member B1	P16116	Bos taurus	Predicted (SEA)	31.996
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	163.016
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	133.823
Click to view 3D structure	Tyrosine 3-monooxygenase	P04177	Rattus norvegicus	Predicted (SEA)	28.1814
Click to view 3D structure	Glutamate receptor ionotropic, kainate 5	Q16478	Humans	Predicted (SEA)	10.2761
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Predicted (SEA)	49.7457
Click to view 3D structure	Glutamate receptor 2	P42262	Humans	Predicted (SEA)	27.0915
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	16.2705
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1948.88
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	216.343
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	410.81
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	180.61
Click to view 3D structure	Dolichyl-phosphate-mannose--protein mannosyltransferase 1	O74189	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	59.2433
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	824.501
Click to view 3D structure	Glutamate receptor 2	P19491	Rattus norvegicus	Predicted (SEA)	32.2296
Click to view 3D structure	Eukaryotic peptide chain release factor GTP-binding subunit	P05453	Saccharomyces cerevisiae	Predicted (SEA)	9.809
Click to view 3D structure	Aldo-keto reductase family 1 member B7	Q5RJP0	Rattus norvegicus	Predicted (SEA)	8.64126
Click to view 3D structure	Solute carrier organic anion transporter family member 1C1	Q9ERB5	Mus musculus	Predicted (SEA)	20.63
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	717.303
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	125.726
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	62.3572
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	62.98
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	131.643
Click to view 3D structure	Synapsin-1	P17599	Bos taurus	Predicted (SEA)	1.55698
Click to view 3D structure	Glutamate receptor 4	P19493	Rattus norvegicus	Predicted (SEA)	41.805