Hmdb loader

Showing metabocard for 4-Chloro-7-nitrobenzofurazan (HMDB0246389)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:46 UTC
Update Date2021-09-26 22:55:26 UTC
HMDB IDHMDB0246389
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chloro-7-nitrobenzofurazan
Description4-Chloro-7-nitrobenzofurazan, also known as NBD chloride or NBF-CL, belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review a significant number of articles have been published on 4-Chloro-7-nitrobenzofurazan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloro-7-nitrobenzofurazan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloro-7-nitrobenzofurazan 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 HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

  Mrv1652309112101252D          

 13 14  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.5396    0.0000 O   0  5  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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
Download

3D MOL for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

HMDB0246389
     RDKit          3D
4-Chloro-7-nitrobenzofurazan
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.8005   -1.7226   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -0.7063   -0.0988 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1271    0.2736    0.4064 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8943   -0.4732   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.4785    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.2217    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    0.0794    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.4210    0.1516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.0982    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4445   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    2.9601   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.0296   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.8287   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.5086    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.0242    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  9  1  0
  5 14  1  0
  6 15  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

  Mrv1652309112101252D          

 13 14  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.5396    0.0000 O   0  5  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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0246389

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(Cl)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H

> <INCHI_KEY>
IGHBXJSNZCFXNK-UHFFFAOYSA-N

> <FORMULA>
C6H2ClN3O3

> <MOLECULAR_WEIGHT>
199.55

> <EXACT_MASS>
198.9784686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.489779552885425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-7-nitro-2,1,3-benzoxadiazole

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.8672973686666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6749729824232538

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
43.2601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-7-nitro-2,1,3-benzoxadiazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

HMDB0246389
     RDKit          3D
4-Chloro-7-nitrobenzofurazan
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.8005   -1.7226   -0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -0.7063   -0.0988 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1271    0.2736    0.4064 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8943   -0.4732   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.4785    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.2217    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    0.0794    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.4210    0.1516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.0982    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    2.4445   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    2.9601   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.0296   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.8287   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.5086    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.0242    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  9  1  0
  5 14  1  0
  6 15  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.173   2.843   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       2.530   5.923   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0       2.530  -0.237   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       3.864  -1.007   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.197  -1.007   0.000  0.00  0.00           O-1
CONECT    1    2    9                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

COMPND    HMDB0246389
HETATM    1  O1  UNL     1      -2.801  -1.723  -0.572  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.306  -0.706  -0.099  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.127   0.274   0.406  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.894  -0.473  -0.039  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.025  -1.479   0.023  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.385  -1.222   0.080  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.864   0.079   0.078  1.00  0.00           C  
HETATM    8 CL1  UNL     1       3.592   0.421   0.152  1.00  0.00          CL  
HETATM    9  C5  UNL     1       0.933   1.098   0.016  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.067   2.445  -0.003  1.00  0.00           N  
HETATM   11  O3  UNL     1      -0.122   2.960  -0.067  1.00  0.00           O  
HETATM   12  N3  UNL     1      -1.030   2.030  -0.092  1.00  0.00           N  
HETATM   13  C6  UNL     1      -0.418   0.829  -0.041  1.00  0.00           C  
HETATM   14  H1  UNL     1      -0.295  -2.509   0.028  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.128  -2.024   0.130  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12
CONECT   12   13   13
END
Download

SMILES for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

[O-][N+](=O)C1=CC=C(Cl)C2=NON=C12
Download

INCHI for HMDB0246389 (4-Chloro-7-nitrobenzofurazan)

InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Chloro-4-nitrobenzoxadiazoleChEBI
4-Chloro-7-nitrobenzo-2-oxa-1,3-diazoleChEBI
4-Nitro-7-chlorobenzofurazanChEBI
7-Chloro-4-nitrobenzo-2-oxa-1,3-diazoleChEBI
7-Chloro-4-nitrobenzofurazanChEBI
NBD ChlorideChEBI
NBD-C 1ChEBI
NBD-ChlorideChEBI
NBF-CLChEBI
4 Chloro 7 nitrobenzofurazanHMDB
7 Chloro 4 nitrobenzofurazanHMDB
Chloride, NBDHMDB
Chloride, nitrobenzoxadiazoleHMDB
ChloronitrobenzoxadiazoleHMDB
NBF CLHMDB
Nitrobenzoxadiazole chlorideHMDB
Chemical FormulaC6H2ClN3O3
Average Molecular Weight199.55
Monoisotopic Molecular Weight198.9784686
IUPAC Name4-chloro-7-nitro-2,1,3-benzoxadiazole
Traditional Name4-chloro-7-nitro-2,1,3-benzoxadiazole
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=C(Cl)C2=NON=C12
InChI Identifier
InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
InChI KeyIGHBXJSNZCFXNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxadiazoles
Sub ClassNot Available
Direct ParentBenzoxadiazoles
Alternative Parents
Substituents
  • Benzoxadiazole
  • Nitroaromatic compound
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Azole
  • Furazan
  • Oxadiazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Azacycle
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-7-nitrobenzofurazan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2920000000-48874e21bf273fd036bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-7-nitrobenzofurazan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23406
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25043
PDB IDNot Available
ChEBI ID78878
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 ]