Hmdb loader

Showing metabocard for Acryloyl chloride (HMDB0247973)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:07:34 UTC
Update Date2021-09-26 22:57:57 UTC
HMDB IDHMDB0247973
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcryloyl chloride
DescriptionAcryloyl chloride belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. Based on a literature review a significant number of articles have been published on Acryloyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acryloyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acryloyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247973 (Acryloyl chloride)


  Mrv1533004171520442D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 C   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
  4  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0247973 (Acryloyl chloride)

HMDB0247973
     RDKit          3D
Acryloyl chloride
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1949    0.1532    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.4469   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.0020   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.5984   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.3650    1.0194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.9997    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.1870   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.2876   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  END
Download

3D SDF for HMDB0247973 (Acryloyl chloride)


  Mrv1533004171520442D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 C   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
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247973

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2

> <INCHI_KEY>
HFBMWMNUJJDEQZ-UHFFFAOYSA-N

> <FORMULA>
C3H3ClO

> <MOLECULAR_WEIGHT>
90.51

> <EXACT_MASS>
89.9872424

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.619006002171415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoyl chloride

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.0662769376666668

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.712322699649786

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
21.1499

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acryloyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247973 (Acryloyl chloride)

HMDB0247973
     RDKit          3D
Acryloyl chloride
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1949    0.1532    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.4469   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.0020   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.5984   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.3650    1.0194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.9997    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.1870   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -1.2876   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  END
Download

PDB for HMDB0247973 (Acryloyl chloride)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1 Cl   UNK     0       3.850  -1.334   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0247973 (Acryloyl chloride)

COMPND    HMDB0247973
HETATM    1  C1  UNL     1      -1.195   0.153   0.166  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.143  -0.447  -0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.224   0.002  -0.045  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.199  -0.598  -0.555  1.00  0.00           O  
HETATM    5 CL1  UNL     1       1.495   1.365   1.019  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.110   1.000   0.830  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.174  -0.187  -0.065  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.297  -1.288  -1.004  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    4    5
END
Download

SMILES for HMDB0247973 (Acryloyl chloride)

ClC(=O)C=C
Download

INCHI for HMDB0247973 (Acryloyl chloride)

InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H3ClO
Average Molecular Weight90.51
Monoisotopic Molecular Weight89.9872424
IUPAC Nameprop-2-enoyl chloride
Traditional Nameacryloyl chloride
CAS Registry NumberNot Available
SMILES
ClC(=O)C=C
InChI Identifier
InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2
InChI KeyHFBMWMNUJJDEQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Acyl halide
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.52ALOGPS
logP1.07ChemAxon
logS-0.68ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.15 m³·mol⁻¹ChemAxon
Polarizability7.62 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]+121.60730932474
DeepCCS[M-H]-118.95930932474
DeepCCS[M-2H]-155.22330932474
DeepCCS[M+Na]+129.77430932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acryloyl chlorideClC(=O)C=C906.2Standard polar33892256
Acryloyl chlorideClC(=O)C=C627.8Standard non polar33892256
Acryloyl chlorideClC(=O)C=C680.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acryloyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-7a1f9814576c1a6663142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acryloyl 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 - Acryloyl chloride 10V, Positive-QTOFsplash10-0006-9000000000-6943c85ee165d1e1a04d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 20V, Positive-QTOFsplash10-0006-9000000000-237125c9e840aa5093742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 40V, Positive-QTOFsplash10-0a4i-9000000000-ec2e9d0cf38820de1a732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 10V, Negative-QTOFsplash10-000i-9000000000-cd263bdb32e4cacb87852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 20V, Negative-QTOFsplash10-0f79-9000000000-f09fb14fb0e837378bec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 40V, Negative-QTOFsplash10-0udi-9000000000-046ea97a8c0e43d324662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 10V, Positive-QTOFsplash10-0a4l-9000000000-c532a3c087995c45f5c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 20V, Positive-QTOFsplash10-05fu-9000000000-2154d354e275caef8a8b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 40V, Positive-QTOFsplash10-0a4i-9000000000-7b520c945d5ad6c476a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 10V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acryloyl chloride 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12588
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcryloyl chloride
METLIN IDNot Available
PubChem Compound13140
PDB IDNot Available
ChEBI IDNot Available
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 ]