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Showing metabocard for 1-Chlorobutane (HMDB0243848)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:04:21 UTC
Update Date2021-09-26 22:51:10 UTC
HMDB IDHMDB0243848
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Chlorobutane
Description1-Chlorobutane, also known as butyl chloride, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review a significant number of articles have been published on 1-Chlorobutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-chlorobutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Chlorobutane 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 HMDB0243848 (1-Chlorobutane)


  Mrv1572001271616372D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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    0.0000    0.0000 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243848 (1-Chlorobutane)

HMDB0243848
     RDKit          3D
1-Chlorobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4031    0.7080   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.4164    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.8056   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.1754    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    0.8149    1.8687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7049   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.7465   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.6023   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.1573    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.3089    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.7085    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -1.1656   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.2518   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.0622   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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3D SDF for HMDB0243848 (1-Chlorobutane)


  Mrv1572001271616372D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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    0.0000    0.0000 C   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243848

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

> <INCHI_KEY>
VFWCMGCRMGJXDK-UHFFFAOYSA-N

> <FORMULA>
C4H9Cl

> <MOLECULAR_WEIGHT>
92.57

> <EXACT_MASS>
92.039278

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.385705174108496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chlorobutane

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.159913802

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.1859

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorobutane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243848 (1-Chlorobutane)

HMDB0243848
     RDKit          3D
1-Chlorobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.4031    0.7080   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.4164    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.8056   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.1754    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    0.8149    1.8687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7049   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.7465   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.6023   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.1573    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.3089    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.7085    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -1.1656   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -0.2518   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.0622   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0243848 (1-Chlorobutane)

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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 HMDB0243848 (1-Chlorobutane)

COMPND    HMDB0243848
HETATM    1  C1  UNL     1      -1.403   0.708  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.836  -0.416   0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.563  -0.806  -0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.641   0.175   0.259  1.00  0.00           C  
HETATM    5 CL1  UNL     1       1.773   0.815   1.869  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.250   1.705  -0.052  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.126   0.746  -1.629  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.514   0.602  -0.555  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.007  -0.157   1.294  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.482  -1.309   0.048  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.768  -1.708   0.618  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.691  -1.166  -1.051  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.635  -0.252  -0.001  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.547   1.062  -0.438  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
END
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SMILES for HMDB0243848 (1-Chlorobutane)

CCCCCl
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INCHI for HMDB0243848 (1-Chlorobutane)

InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl chlorideHMDB
Chemical FormulaC4H9Cl
Average Molecular Weight92.57
Monoisotopic Molecular Weight92.039278
IUPAC Name1-chlorobutane
Traditional Name1-chlorobutane
CAS Registry NumberNot Available
SMILES
CCCCCl
InChI Identifier
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChI KeyVFWCMGCRMGJXDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • 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
PropertyValueSource
logP2.37ALOGPS
logP2.16ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.19 m³·mol⁻¹ChemAxon
Polarizability10.39 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]+125.34630932474
DeepCCS[M-H]-123.45130932474
DeepCCS[M-2H]-158.78330932474
DeepCCS[M+Na]+133.17930932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-148.932859911
AllCCS[M+HCOO]-155.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.9275 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1921.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid684.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid271.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid500.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid683.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid730.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)534.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1360.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid496.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1446.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid530.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid479.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate730.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA531.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water142.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-ChlorobutaneCCCCCl793.8Standard polar33892256
1-ChlorobutaneCCCCCl619.9Standard non polar33892256
1-ChlorobutaneCCCCCl654.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Chlorobutane EI-B (Non-derivatized)splash10-0a6u-9000000000-0350104e9b48c471c55a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Chlorobutane EI-B (Non-derivatized)splash10-0a6u-9000000000-2bbe44ca1f38152734c72017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Chlorobutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-49d9db47eced3ba50c932021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Chlorobutane 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 - 1-Chlorobutane 10V, Positive-QTOFsplash10-0006-9000000000-d5a1c415113c38ce58b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Positive-QTOFsplash10-0006-9000000000-ae3107f347fab703726d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Positive-QTOFsplash10-0a4l-9000000000-ff8fdb07564ee29639772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Negative-QTOFsplash10-0006-9000000000-225e9fb0ff68acb66e802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Negative-QTOFsplash10-052f-9000000000-fcc672f3964bf22c2bda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Negative-QTOFsplash10-0a4i-9000000000-db6f86a1dfcd4aab2c7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Positive-QTOFsplash10-052f-9000000000-3fcfcd456d8ee76b3a2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Positive-QTOFsplash10-0a4l-9000000000-913945b4f40633ce788f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 40V, Positive-QTOFsplash10-052f-9000000000-a56e8c6bf1910765832c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 10V, Negative-QTOFsplash10-0006-9000000000-ecb0ce0c72dfdd9e93952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chlorobutane 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 IDDB11534
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Chlorobutane
METLIN IDNot Available
PubChem Compound8005
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 ]