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Showing metabocard for Acetyl chloride (HMDB0247922)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:04:28 UTC
Update Date2021-09-26 22:57:52 UTC
HMDB IDHMDB0247922
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetyl chloride
DescriptionAcetyl chloride, also known as CH3-CO-CL, belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Acetyl chloride is a drug. Based on a literature review a significant number of articles have been published on Acetyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetyl chloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247922 (Acetyl chloride)


  Mrv1533005011519472D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0247922 (Acetyl chloride)

HMDB0247922
     RDKit          3D
Acetyl chloride
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6769   -0.0457   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.1493    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.2852    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.1633    0.0029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.7646   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.9975   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.0075    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
M  END
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3D SDF for HMDB0247922 (Acetyl chloride)


  Mrv1533005011519472D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO/c1-2(3)4/h1H3

> <INCHI_KEY>
WETWJCDKMRHUPV-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO

> <MOLECULAR_WEIGHT>
78.5

> <EXACT_MASS>
77.9872424

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.4468273428120755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetyl chloride

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.30998393066666663

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.32697969324128

> <JCHEM_PKA_STRONGEST_BASIC>
-9.08584390024597

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.502200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247922 (Acetyl chloride)

HMDB0247922
     RDKit          3D
Acetyl chloride
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6769   -0.0457   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.1493    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.2852    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.1633    0.0029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.7646   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.9975   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.0075    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
M  END
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PDB for HMDB0247922 (Acetyl chloride)

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0247922 (Acetyl chloride)

COMPND    HMDB0247922
HETATM    1  C1  UNL     1      -0.677  -0.046  -0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.780   0.149   0.019  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.226   1.285   0.051  1.00  0.00           O  
HETATM    4 CL1  UNL     1       1.933  -1.163   0.003  1.00  0.00          CL  
HETATM    5  H1  UNL     1      -1.114   0.765  -0.631  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.005  -0.997  -0.450  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.142   0.008   1.011  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    4
END
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SMILES for HMDB0247922 (Acetyl chloride)

CC(Cl)=O
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INCHI for HMDB0247922 (Acetyl chloride)

InChI=1S/C2H3ClO/c1-2(3)4/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Acetic acid chlorideChEBI
Acetic chlorideChEBI
CH3-CO-CLChEBI
CH3COClChEBI
Ethanoyl chlorideChEBI
Acetate chlorideGenerator
AcetylchlorideHMDB
Chemical FormulaC2H3ClO
Average Molecular Weight78.5
Monoisotopic Molecular Weight77.9872424
IUPAC Nameacetyl chloride
Traditional Nameacetyl chloride
CAS Registry NumberNot Available
SMILES
CC(Cl)=O
InChI Identifier
InChI=1S/C2H3ClO/c1-2(3)4/h1H3
InChI KeyWETWJCDKMRHUPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.06ALOGPS
logP0.31ChemAxon
logS0.06ALOGPS
pKa (Strongest Acidic)19.33ChemAxon
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.5 m³·mol⁻¹ChemAxon
Polarizability6.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.51730932474
DeepCCS[M-H]-118.70130932474
DeepCCS[M-2H]-154.15630932474
DeepCCS[M+Na]+128.23630932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.732859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-162.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetyl chlorideCC(Cl)=O857.6Standard polar33892256
Acetyl chlorideCC(Cl)=O500.4Standard non polar33892256
Acetyl chlorideCC(Cl)=O527.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-49f935f7966a46a777cb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetyl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 10V, Positive-QTOFsplash10-004i-9000000000-d2a475d00b39129fe37a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 20V, Positive-QTOFsplash10-004i-9000000000-55d4446b25142aa97a7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 40V, Positive-QTOFsplash10-01tc-9000000000-ba4870e770a721c064762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 10V, Negative-QTOFsplash10-004i-9000000000-b3ec797c57c66c09961f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 20V, Negative-QTOFsplash10-004i-9000000000-86e8912d6d14b02138732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 40V, Negative-QTOFsplash10-0006-9000000000-fb3159d90f07e25b463a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 10V, Positive-QTOFsplash10-004l-9000000000-82706a30c58e94115e6d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 20V, Positive-QTOFsplash10-01r6-9000000000-93c1ac51e521302db58d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 10V, Negative-QTOFsplash10-001i-9000000000-b68be2cff8d63ea850042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetyl chloride 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDBSALT002299
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6127
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetyl chloride
METLIN IDNot Available
PubChem Compound6367
PDB IDNot Available
ChEBI ID37580
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]