CAT (CED0000391)

Record Information

Version

1.0

Creation Date

2016-06-03 12:45:59 UTC

Update Date

2026-03-26 19:48:37 UTC

Accession Number

CHEM045018

Identification

Common Name

CAT

Class

Small Molecule

Description

CAT is an organic compound with the formula C10H19N3O5S and an average molecular weight of 293.34 g/mol. CAT belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound is found in or released from 15 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among two other sources. In the food, food processing, and cookware sector, it is linked to food packaging and the preparation of malt. Its presence is also recorded in textiles, leather, and furnishings, specifically in synthetic textiles as well as carpets and rugs. Additionally, CAT is found in medical devices within the healthcare, pharmaceuticals, and veterinary products sector. It is utilized as lubricants in both the energy, oil, and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded. Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoate	Generator
(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoate	Generator
(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid	Generator

Chemical Formula

C₁₀H₁₉N₃O₅S

Average Molecular Mass

293.340 g/mol

Monoisotopic Mass

293.105 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid

SMILES

[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CS)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O5S/c1-4(12-9(16)6(11)3-19)8(15)13-7(5(2)14)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5+,6-,7-/m0/s1

InChI Key

YFXFOZPXVFPBDH-VZFHVOOUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Hydroxy acid
Amino acid
Secondary alcohol
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.9 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.82 m³·mol⁻¹	ChemAxon
Polarizability	28.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3790000000-de5e3de76158db5dc864	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9700000000-d34b0f6491ece0907f4f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fvl-9800000000-22c1cd952a39a83d8275	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000y-0190000000-1cf70a74115246a198f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01x4-2690000000-6b56ef51b38b37724be7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01c3-9700000000-83f352ff8dfa932d591b	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
1861.0	Log mg/kg	[1000:3300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
120	Wires and cables	Electrical & Electronic Equipment	Not Available
121	Printed circuit boards	Electrical & Electronic Equipment	Not Available
125	Batteries	Electrical & Electronic Equipment	Not Available
130	Semiconductors	Electrical & Electronic Equipment	Not Available
138	Lubricants	Energy, oil & gas	Not Available
147	Food packaging	Food, food processing & cookware	Not Available
174	Lubricants	Industrial manufacturing & chemical processing	Not Available
234	Medical devices	Healthcare, pharmaceuticals & veterinary products	Not Available
451	Carpets and Rugs	Textiles, leather & furnishings	Not Available
454	Synthetic textiles	Textiles, leather & furnishings	Not Available
490		Personal care & cosmetics	Not Available
492	Cell phones	Electrical & Electronic Equipment	Not Available
493	Capacitors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	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	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	4.43741
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	7.86277
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	4.67095
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	3.89246
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	2.64687
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	40.793
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	27.1694
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	19.7737
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	7.31783
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	7.94062
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	74.8131
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	118.72
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	1.47914
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	235.572
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	10.1204
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	40.0924
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	9.26406
Click to view 3D structure	Metabotropic glutamate receptor 1	Q13255	Humans	Predicted (SEA)	226.697
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	12.6116
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	364.023
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Predicted (SEA)	37.7569
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	271.772
Click to view 3D structure	Glutamate receptor 2	P42262	Humans	Predicted (SEA)	21.0971
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	3.26967
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	0.778492