(Q27287959)

UNII-R86SEU3G6U (English)

14 October 2016

chemical formula

C₁₃H₁₆N₂O₅S

1 reference

UNII-R86SEU3G6U (English)

14 October 2016

canonical SMILES

CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)NC(=O)C

1 reference

UNII-R86SEU3G6U (English)

14 October 2016

isomeric SMILES

CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C

1 reference

UNII-R86SEU3G6U (English)

InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1

14 October 2016

Identifiers

InChI

1 reference

UNII-R86SEU3G6U (English)

14 October 2016

2 references

UNII-R86SEU3G6U (English)

14 October 2016

ChEBI release 2020-09-01

CAS Registry Number

52372-86-8

2 references

Global Substance Registration System

UNII

R86SEU3G6U

acetaminophen mercapturate (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=52372-86-8

10 April 2021

1 reference

S-(5-Acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine (English)

14 October 2016

2 references

UNII-R86SEU3G6U (English)

14 October 2016

ChEBI ID

133435

mapping relation type

exact match

2 references

ChEBI release 2019-10-02

International Chemical Identifier

InChI

InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1

1 reference

1 reference

DSSTOX compound identifier

DTXCID201394387

0 references

Human Metabolome Database ID

HMDB0242140

2 references

based on heuristic

inferred from InChIKey

UNII

R86SEU3G6U

2 references

Global Substance Registration System

UNII

R86SEU3G6U

acetaminophen mercapturate (English)

14 October 2016