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Showing metabocard for 1,7-Phenanthroline (HMDB0244247)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:25:13 UTC
Update Date2021-09-26 22:51:52 UTC
HMDB IDHMDB0244247
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,7-Phenanthroline
Description1,7-Phenanthroline belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. Based on a literature review a significant number of articles have been published on 1,7-Phenanthroline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,7-phenanthroline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,7-Phenanthroline 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 HMDB0244247 (1,7-Phenanthroline)

  Mrv1652309102123252D          

 14 16  0  0  0  0            999 V2000
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244247 (1,7-Phenanthroline)

HMDB0244247
     RDKit          3D
1,7-Phenanthroline
 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.2922    0.7827   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.7464   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.5241   -0.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.3714   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -0.5982    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.4098    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.7861    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -1.9706    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.9994    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -1.1821    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.2522   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    0.9468   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.1638   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.1880   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.9881   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    2.6915   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.1690    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -2.5493    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.9043    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -0.4274   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.7415   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.1041   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0244247 (1,7-Phenanthroline)

  Mrv1652309102123252D          

 14 16  0  0  0  0            999 V2000
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244247

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC2=C(N=C1)C1=C(C=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H

> <INCHI_KEY>
OZKOMUDCMCEDTM-UHFFFAOYSA-N

> <FORMULA>
C12H8N2

> <MOLECULAR_WEIGHT>
180.21

> <EXACT_MASS>
180.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.188814476405643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-phenanthroline

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.10847132965956

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.900600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-phenanthroline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244247 (1,7-Phenanthroline)

HMDB0244247
     RDKit          3D
1,7-Phenanthroline
 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.2922    0.7827   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.7464   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.5241   -0.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.3714   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -0.5982    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.4098    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.7861    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -1.9706    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.9994    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -1.1821    0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.2522   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    0.9468   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.1638   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.1880   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.9881   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    2.6915   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.1690    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -2.5493    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.9043    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -0.4274   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.7415   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.1041   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

PDB for HMDB0244247 (1,7-Phenanthroline)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.564  -0.564   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.184   2.104   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13    4   14                                                       
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0244247 (1,7-Phenanthroline)

COMPND    HMDB0244247
HETATM    1  C1  UNL     1      -3.292   0.783  -0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.408   1.746  -0.494  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.081   1.524  -0.522  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.534   0.371  -0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.395  -0.598   0.367  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.762  -0.410   0.413  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.842  -1.786   0.800  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.533  -1.971   0.753  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.394  -0.999   0.281  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.732  -1.182   0.236  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.587  -0.252  -0.218  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.065   0.947  -0.658  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.693   1.164  -0.624  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.841   0.188  -0.151  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.354   0.988  -0.013  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.818   2.691  -0.842  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.439  -1.169   0.782  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.520  -2.549   1.171  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.965  -2.904   1.093  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.667  -0.427  -0.243  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.700   1.742  -1.037  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.267   2.104  -0.968  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
END
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SMILES for HMDB0244247 (1,7-Phenanthroline)

C1=CC2=C(N=C1)C1=C(C=C2)N=CC=C1
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INCHI for HMDB0244247 (1,7-Phenanthroline)

InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H8N2
Average Molecular Weight180.21
Monoisotopic Molecular Weight180.068748266
IUPAC Name1,7-phenanthroline
Traditional Name1,7-phenanthroline
CAS Registry NumberNot Available
SMILES
C1=CC2=C(N=C1)C1=C(C=C2)N=CC=C1
InChI Identifier
InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
InChI KeyOZKOMUDCMCEDTM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPhenanthrolines
Sub ClassNot Available
Direct ParentPhenanthrolines
Alternative Parents
Substituents
  • 1,7-phenanthroline
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
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 ID60797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67473
PDB IDNot Available
ChEBI ID36418
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 ]