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Showing metabocard for Acryloyl chloride (HMDB0247973)

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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
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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0247973 (Acryloyl chloride)

ClC(=O)C=C
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INCHI for HMDB0247973 (Acryloyl chloride)

InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2
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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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ]