Np mrd loader

Showing NP-Card for Phenanthrene (NP0002794)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-11-23 19:40:36 UTC
Updated at2024-04-19 09:49:07 UTC
NP-MRD IDNP0002794
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhenanthrene
Provided ByBMRBBMRB logo
DescriptionPhenanthrene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Phenanthrene exists in all living organisms, ranging from bacteria to humans. Phenanthrene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Phenanthrene is found in Buddleja lindleyana, Mus musculus, Pterolobium hexapetalum and Vitis vinifera. It was first documented in 2001 (PMID: 11472527). Based on a literature review a small amount of articles have been published on Phenanthrene (PMID: 17984079) (PMID: 24216621) (PMID: 24722053) (PMID: 31557052).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002794 (Phenanthrene)


     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.9228    0.0000 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
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D MOL for NP0002794 (Phenanthrene)

NP0002794
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.4269   -0.3144   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5031   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -1.5077    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.3133    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8950    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.8923    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    2.0886    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    2.0991    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.9128    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8977    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.2696    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -1.4771    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.4667    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.2908    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.3534   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -2.4332   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -2.4670   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.8021    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    3.0460    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    3.0356    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    1.8279    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.2350    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.4239    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -2.4420    0.1038 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
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0002794 (Phenanthrene)


     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.9228    0.0000 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
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
> <DATABASE_ID>
NP0002794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1=CC=C2C(C=CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <INCHI_KEY>
YNPNZTXNASCQKK-UHFFFAOYSA-N

> <FORMULA>
C14H10

> <MOLECULAR_WEIGHT>
178.2292

> <EXACT_MASS>
178.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.430342365126172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthrene

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
58.95840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002794 (Phenanthrene)

NP0002794
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.4269   -0.3144   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5031   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -1.5077    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.3133    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8950    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.8923    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    2.0886    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    2.0991    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.9128    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8977    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.2696    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -1.4771    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.4667    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.2908    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.3534   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -2.4332   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -2.4670   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.8021    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    3.0460    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    3.0356    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    1.8279    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.2350    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.4239    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -2.4420    0.1038 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
  3 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for NP0002794 (Phenanthrene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.160   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    5    9   13                                                  
CONECT   12    6   10   14                                                  
CONECT   13    7   11   14                                                  
CONECT   14    8   12   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
Download

3D PDB for NP0002794 (Phenanthrene)

COMPND    NP0002794
HETATM    1  C1  UNL     1       3.427  -0.314  -0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.752  -1.503  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.360  -1.508   0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.707  -0.313   0.168  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.380   0.895   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.752   0.892   0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.722   2.089   0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.648   2.099   0.462  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.361   0.913   0.412  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.728   0.898   0.504  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.457  -0.270   0.457  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.811  -1.477   0.312  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.410  -1.467   0.216  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.692  -0.291   0.265  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.514  -0.353  -0.097  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.286  -2.433  -0.187  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.891  -2.467  -0.025  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.332   1.802   0.164  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.239   3.046   0.412  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.191   3.036   0.578  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.272   1.828   0.620  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.520  -0.235   0.533  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.313  -2.424   0.267  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.959  -2.442   0.104  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
END
Download

SMILES for NP0002794 (Phenanthrene)

C1=CC=C2C(C=CC3=CC=CC=C23)=C1
Download

INCHI for NP0002794 (Phenanthrene)

InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Download
View in JSmol
Synonyms
ValueSource
PhenanthraceneChEBI
PhenanthrenChEBI
Chemical FormulaC14H10
Average Mass178.2292 Da
Monoisotopic Mass178.07825 Da
IUPAC Namephenanthrene
Traditional Namephenanthrene
CAS Registry NumberNot Available
SMILES
C1=CC=C2C(C=CC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
InChI KeyYNPNZTXNASCQKK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-06-29View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-06-29View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Buddleja lindleyanaLOTUS Database
Dioscorea alataKNApSAcK Database
Dioscorea batatasKNApSAcK Database
Dioscorea bulbiferaKNApSAcK Database
Dioscorea cayenensisKNApSAcK Database
Dioscorea compositaKNApSAcK Database
Dioscorea dumetorumKNApSAcK Database
Dioscorea oppositaKNApSAcK Database
Dioscorea rotundataKNApSAcK Database
Dioscorea sansibarensisKNApSAcK Database
Dioscorea trifidaKNApSAcK Database
Mus musculusLOTUS Database
Pterolobium hexapetalumLOTUS Database
Tamus communisKNApSAcK Database
Vitis viniferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.55ALOGPS
logP3.95ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.96 m³·mol⁻¹ChemAxon
Polarizability20.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0256390
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000325
Chemspider ID970
KEGG Compound IDC11422
BioCyc IDCPD-13485
BiGG IDNot Available
Wikipedia LinkPhenanthrene
METLIN IDNot Available
PubChem Compound995
PDB IDNot Available
ChEBI ID28851
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Sokhn J, De Leij FA, Hart TD, Lynch JM: Effect of copper on the degradation of phenanthrene by soil micro-organisms. Lett Appl Microbiol. 2001 Aug;33(2):164-8. doi: 10.1046/j.1472-765x.2001.00972.x. [PubMed:11472527 ]
  3. Mangwani N, Shukla SK, Rao TS, Das S: Calcium-mediated modulation of Pseudomonas mendocina NR802 biofilm influences the phenanthrene degradation. Colloids Surf B Biointerfaces. 2014 Feb 1;114:301-9. doi: 10.1016/j.colsurfb.2013.10.003. Epub 2013 Oct 24. [PubMed:24216621 ]
  4. Machado AA, Hoff ML, Klein RD, Cordeiro GJ, Lencina Avila JM, Costa PG, Bianchini A: Oxidative stress and DNA damage responses to phenanthrene exposure in the estuarine guppy Poecilia vivipara. Mar Environ Res. 2014 Jul;98:96-105. doi: 10.1016/j.marenvres.2014.03.013. Epub 2014 Mar 25. [PubMed:24722053 ]
  5. 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 ]