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Showing metabocard for 2-Naphthyl isothiocyanate (HMDB0245184)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:49 UTC
Update Date2021-09-26 22:53:30 UTC
HMDB IDHMDB0245184
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Naphthyl isothiocyanate
Description2-Naphthyl isothiocyanate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on 2-Naphthyl isothiocyanate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthyl isothiocyanate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthyl isothiocyanate 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 HMDB0245184 (2-Naphthyl isothiocyanate)

  Mrv1652309112100172D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0245184 (2-Naphthyl isothiocyanate)

HMDB0245184
     RDKit          3D
2-Naphthyl isothiocyanate
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.5533    2.0718   -0.5223 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.6091   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.4091    0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.5348    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.7436   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -1.8527   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.7713   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.8713   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.2416    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.4607    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    1.5650    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.4364    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.5396    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.6313   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.7872   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.8338   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.1802   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.3125    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.5027    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.5156    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
M  END
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3D SDF for HMDB0245184 (2-Naphthyl isothiocyanate)

  Mrv1652309112100172D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245184

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H7NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H

> <INCHI_KEY>
RTMXPNYHPHIDHX-UHFFFAOYSA-N

> <FORMULA>
C11H7NS

> <MOLECULAR_WEIGHT>
185.24

> <EXACT_MASS>
185.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84440229367599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-isothiocyanatonaphthalene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.9845477996666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03606583200284885

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
59.571099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isothiocyanonaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245184 (2-Naphthyl isothiocyanate)

HMDB0245184
     RDKit          3D
2-Naphthyl isothiocyanate
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.5533    2.0718   -0.5223 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.6091   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.4091    0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.5348    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.7436   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -1.8527   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.7713   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.8713   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.2416    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.4607    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    1.5650    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.4364    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.5396    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.6313   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -2.7872   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.8338   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.1802   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.3125    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.5027    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.5156    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 13 20  1  0
M  END
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PDB for HMDB0245184 (2-Naphthyl isothiocyanate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       8.002   3.080   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245184 (2-Naphthyl isothiocyanate)

COMPND    HMDB0245184
HETATM    1  S1  UNL     1       4.553   2.072  -0.522  1.00  0.00           S  
HETATM    2  C1  UNL     1       3.943   0.609  -0.188  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.370  -0.409   0.307  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.963  -0.535   0.169  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.412  -1.744  -0.189  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.048  -1.853  -0.320  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.777  -0.771  -0.099  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.146  -0.871  -0.228  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.919   0.242   0.005  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.379   1.461   0.365  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.011   1.565   0.495  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.216   0.436   0.259  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.153   0.540   0.389  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.034  -2.631  -0.375  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.406  -2.787  -0.599  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.572  -1.834  -0.512  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.007   0.180  -0.093  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.037   2.313   0.539  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.549   2.503   0.775  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.542   1.516   0.674  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   12
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13
CONECT   13   20
END
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SMILES for HMDB0245184 (2-Naphthyl isothiocyanate)

S=C=NC1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0245184 (2-Naphthyl isothiocyanate)

InChI=1S/C11H7NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Naphthyl isothiocyanic acidGenerator
2-NaphthylisothiocyanateHMDB
beta-NaphthylisothiocyanateHMDB
Chemical FormulaC11H7NS
Average Molecular Weight185.24
Monoisotopic Molecular Weight185.029920403
IUPAC Name2-isothiocyanatonaphthalene
Traditional Name2-isothiocyanonaphthalene
CAS Registry NumberNot Available
SMILES
S=C=NC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H7NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChI KeyRTMXPNYHPHIDHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 ID66829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Naphthyl isothiocyanate
METLIN IDNot Available
PubChem Compound74222
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 ]