Standard Compound Records

Database Entry: cq_03947

2D-Structure

3D-Structure

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Basic Information

Name:Acetylcysteine
Synonyms:Acetylcysteine;18829-79-3;19542-74-6;616-91-1;63664-54-0;7696-05-1;ACETYLCYSTEINE;Acetadote;Acetein;Acetilcisteina [INN-Spanish];Acetylcysteine [USAN:BAN:INN];Acetylcysteinum [INN-Latin];Airbron;Broncholysin;Brunac;CCRIS 3764;Cysteine, N-acetyl-, L-;DRG-0100;EINECS 210-498-3;Fabrol;Fluimicil Infantil;Fluimucetin;Fluimucil;Flumucetin;Fluprowit;HSDB 3003;Inspir;L-Acetylcysteine;L-Cysteine, N-acetyl-;L-alpha-Acetamido-beta-mercaptopropionic acid;Lysomucil;Mercapturic acid;Mercapturic acid, (R)-;Mucofilin;Mucolyticum Lappe;Mucolyticum-Lappe;Mucolytikum Lappe;Mucomyst;Mucosil;Mucosolvin;N-Acetyl cysteine;N-Acetyl-3-mercaptoalanine;N-Acetyl-L-cysteine;N-Acetylcysteine;NAC;NAC-TB;NSC 111180;Naxid;Parvolex;Respaire;component of Naxid;(2R)-2-acetamido-3-mercapto-propanoic acid;(2R)-2-acetamido-3-sulfanyl-propanoic acid;2-Acetylamino-3-mercapto-propionate;2-Acetylamino-3-mercapto-propionic acid;Ac-Cys-OH;Acetilcisteina;Acetylcysteinum;Fluatox;Flumicil;Mercapturate;Muco sanigen;Mucocedyl;Mucolator;Mucolyticum;Mucomyst-10;Mucosil-10;Mucosil-20;Mucret;N-ACETYL-L-CYSTEIN;N-Acety-L-Cysteine;N-Acetyl-L-(+)-cysteine;Neo-fluimucil;Sodium 2-acetamido-3-mercaptopropionate;Tixair;n-acetyl-l-cysteine for biochemistry
Molecular Weight:163.19486
Formula:C5H9NO3S
CAS:18829-79-3;19542-74-6;616-91-1;63664-54-0;7696-05-1
Isomeric SMILES:CC(=O)N[C@@H](CS)C(=O)O
Canonical SMILES:CC(=O)NC(CS)C(=O)O
InChI:InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:178 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 5.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.03 [Predicted by ALOGPS]; -2.3 [Predicted by PubChem via XLOGP]; -0.66 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06809
PubChem SID:155349
PubChem CID:12035
ChemIDplus:000616911
CHEBI:28939
HMDB:|HMDB01890|
PDB Component ID:
MetaCyc ID:|CPD1G-185|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00353 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01890||

HMDB_EXPERIMENTAL_HSQC: HMDB01890||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191615,14,18,94457.2N_AN_A57.2
2C4151219,10,1255175.0N_AN_A179.4
3N141119,16,366N_AN_AN_AN_A
4C4161314,11,1733170.5N_AN_AN_A
5O1071588N_AN_AN_AN_A
6O1181677N_AN_AN_AN_A
7O12915,198N_AN_AN_AN_A
8S131018,21010N_AN_AN_AN_A
9C2181519,13,7,82226.4N_AN_A27.3
10C1171416,4,5,61123.3N_AN_A23.7
11H9619N_AN_A4.78N_AN_AN_A
12H7518N_AN_A2.925N_AN_AN_A
13H8518N_AN_A3.175N_AN_AN_A
14H4417N_AN_A2.02N_AN_AN_A
15H5417N_AN_A2.02N_AN_AN_A
16H6417N_AN_A2.02N_AN_AN_A
17H3314N_AN_A8.32N_AN_AN_A
18H1112N_AN_A12.35N_AN_AN_A
19H2213N_AN_A1.5N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01890||

C12N14 Mass data:163.03031385
C13N14 Mass data:168.047088039
C12N15 Mass data:164.027348744
C13N15 Mass data:169.044122933

Miscellanea

Order_Status:Not ordered
Organism:hsa; mtbrv
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug