Hmdb loader

Showing metabocard for 1-Chlorobutane (HMDB0243848)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
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
Thumb
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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0243848 (1-Chlorobutane)

CCCCCl
Download

INCHI for HMDB0243848 (1-Chlorobutane)

InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
Download
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
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 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 ]