Hmdb loader

Showing metabocard for 2-Chloro-1,3,5-triazine (HMDB0245050)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:09:35 UTC
Update Date2021-09-26 22:53:14 UTC
HMDB IDHMDB0245050
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chloro-1,3,5-triazine
Description2-chloro-1,3,5-triazine belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom. Based on a literature review very few articles have been published on 2-chloro-1,3,5-triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-1,3,5-triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-1,3,5-triazine 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 HMDB0245050 (2-Chloro-1,3,5-triazine)


  Mrv1652309112100092D          

  7  7  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245050 (2-Chloro-1,3,5-triazine)

HMDB0245050
     RDKit          3D
2-Chloro-1,3,5-triazine
  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0131   -0.0996    0.1984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -0.0411    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.1308    0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.1874    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.0377    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.1523    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.1513    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    2.1279    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.0397   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  6  9  1  0
M  END
Download

3D SDF for HMDB0245050 (2-Chloro-1,3,5-triazine)


  Mrv1652309112100092D          

  7  7  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245050

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=NC=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H

> <INCHI_KEY>
HTSVYUUXJSMGQC-UHFFFAOYSA-N

> <FORMULA>
C3H2ClN3

> <MOLECULAR_WEIGHT>
115.52

> <EXACT_MASS>
114.9937248

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.2207805774894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,3,5-triazine

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.7642823623333332

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8587666887746441

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
28.020199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro-s-triazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245050 (2-Chloro-1,3,5-triazine)

HMDB0245050
     RDKit          3D
2-Chloro-1,3,5-triazine
  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0131   -0.0996    0.1984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -0.0411    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.1308    0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.1874    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.0377    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.1523    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.1513    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    2.1279    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.0397   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  6  9  1  0
M  END
Download

PDB for HMDB0245050 (2-Chloro-1,3,5-triazine)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
Download

3D PDB for HMDB0245050 (2-Chloro-1,3,5-triazine)

COMPND    HMDB0245050
HETATM    1 CL1  UNL     1       3.013  -0.100   0.198  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.283  -0.041   0.170  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.658   1.131   0.291  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.693   1.187   0.270  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.404   0.038   0.125  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.794  -1.152   0.001  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.561  -1.151   0.029  1.00  0.00           N  
HETATM    8  H1  UNL     1      -1.229   2.128   0.366  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.396  -2.040  -0.112  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7    9
END
Download

SMILES for HMDB0245050 (2-Chloro-1,3,5-triazine)

ClC1=NC=NC=N1
Download

INCHI for HMDB0245050 (2-Chloro-1,3,5-triazine)

InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Chloro-S-triazineChEBI
Chemical FormulaC3H2ClN3
Average Molecular Weight115.52
Monoisotopic Molecular Weight114.9937248
IUPAC Name2-chloro-1,3,5-triazine
Traditional Namechloro-s-triazine
CAS Registry NumberNot Available
SMILES
ClC1=NC=NC=N1
InChI Identifier
InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H
InChI KeyHTSVYUUXJSMGQC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentChloro-s-triazines
Alternative Parents
Substituents
  • Chloro-s-triazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.09ALOGPS
logP0.76ChemAxon
logS0.18ALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.02 m³·mol⁻¹ChemAxon
Polarizability9.22 ųChemAxon
Number of Rings1ChemAxon
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]+120.07330932474
DeepCCS[M-H]-117.27330932474
DeepCCS[M-2H]-153.69330932474
DeepCCS[M+Na]+128.29830932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-122.932859911
AllCCS[M+HCOO]-126.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Chloro-1,3,5-triazineClC1=NC=NC=N11528.7Standard polar33892256
2-Chloro-1,3,5-triazineClC1=NC=NC=N1863.5Standard non polar33892256
2-Chloro-1,3,5-triazineClC1=NC=NC=N1923.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloro-1,3,5-triazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-6900000000-c313c1dd024c3fd7db1b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloro-1,3,5-triazine 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 - 2-Chloro-1,3,5-triazine 10V, Positive-QTOFsplash10-014i-0900000000-70709ff87250a01b79012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 20V, Positive-QTOFsplash10-014i-0900000000-70709ff87250a01b79012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 40V, Positive-QTOFsplash10-014i-0900000000-70709ff87250a01b79012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 10V, Negative-QTOFsplash10-03di-0900000000-f7134f0e2835cdee9e5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 20V, Negative-QTOFsplash10-03di-0900000000-f7134f0e2835cdee9e5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 40V, Negative-QTOFsplash10-03di-0900000000-f7134f0e2835cdee9e5a2021-10-12Wishart 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 ID4386194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5215566
PDB IDNot Available
ChEBI ID38074
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 ]