Acetaminophen mercapturate
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Acetaminophen mercapturate
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CAS No:
52372-86-8
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Formula:
C13H16N2O5S
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Chemical Name:
Acetaminophen mercapturate
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Synonyms:
L-Cysteine,N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-;N-Acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-L-cysteine;3-[(5-Acetamido-2-hydroxyphenyl)thio]-N-acetylalanine;Acetaminophen mercapturate;Paracetamol mercapturate;N-Acetyl-2-(N-acetyl-L-cysteinyl)-4-aminophenol;PCM-M;116169-17-6;119738-53-3
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CAS No:
Description
Brownish-Pink Solid
S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.
Characteristics
143.86000
0.16120
1.41 g/cm3
160-163°C
659.5ºC at 760 mmHg
352.6ºC
1.625
Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Acetaminophen mercapturate Use and Manufacturing
APAP-CYS is a metabolite of acetaminophen (A161220) implicated in nephrotoxicity.
Computed Properties
Molecular Weight:312.34
XLogP3:0.2
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:312.07799279
Monoisotopic Mass:312.07799279
Topological Polar Surface Area:141
Heavy Atom Count:21
Complexity:404
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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