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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:38:07 UTC

Update Date

2021-09-26 22:55:48 UTC

HMDB ID

HMDB0246619

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7-Phenylsulfonyl-1,10-phenanthroline

Description

4,7-Phenylsulfonyl-1,10-phenanthroline, also known as bathophenanthroline disulfonate, 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 very few articles have been published on 4,7-Phenylsulfonyl-1,10-phenanthroline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-phenylsulfonyl-1,10-phenanthroline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7-Phenylsulfonyl-1,10-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101382D          

 34 38  0  0  0  0            999 V2000
   -0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.6039    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0246619
     RDKit          3D
4,7-Phenylsulfonyl-1,10-phenanthroline
 50 54  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.3170    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.4789    1.2244 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2453    2.7369    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.7768    1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    1.2605    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.7475    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.2713    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    0.2677    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.2481    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.2371    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.1729    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.5959   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.6326   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8880   -1.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.1424   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1003   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6408    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.3111   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.7243   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.0247   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.0840   -1.2070 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8920    1.3302   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.7030   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.1420    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    0.1806    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -0.7933    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6688   -0.4830    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850    0.8229    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360    1.7997    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565    1.4873    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.0868   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -2.8166   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.4876   -2.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.4779   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    2.5367   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    1.6665   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -0.1147    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -1.0437    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.1807    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.4616   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.2382   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.4569    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.8856   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105   -1.8099    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -1.2895    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9668    1.0909    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    2.8177    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.2401    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -2.3330   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.6322   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 10  5  1  0
 16 11  1  0
 34 19  1  0
 34 15  1  0
 30 25  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END


  Mrv1652309112101382D          

 34 38  0  0  0  0            999 V2000
   -0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.6039    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246619

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(=O)(OC1=CC=CC=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)S(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16N2O6S2/c27-33(28,31-17-7-3-1-4-8-17)21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)34(29,30)32-18-9-5-2-6-10-18/h1-16H

> <INCHI_KEY>
STWJKLMRMTWJEY-UHFFFAOYSA-N

> <FORMULA>
C24H16N2O6S2

> <MOLECULAR_WEIGHT>
492.52

> <EXACT_MASS>
492.044978591

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15810342326885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-diphenyl 1,10-phenanthroline-4,7-disulfonate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.722206902666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16160762287020713

> <JCHEM_POLAR_SURFACE_AREA>
112.52

> <JCHEM_REFRACTIVITY>
123.6654

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-diphenyl 1,10-phenanthroline-4,7-disulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246619
     RDKit          3D
4,7-Phenylsulfonyl-1,10-phenanthroline
 50 54  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.3170    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.4789    1.2244 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2453    2.7369    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.7768    1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    1.2605    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.7475    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.2713    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    0.2677    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.2481    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.2371    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.1729    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.5959   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.6326   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8880   -1.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.1424   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1003   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6408    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.3111   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.7243   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.0247   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.0840   -1.2070 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8920    1.3302   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.7030   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.1420    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    0.1806    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -0.7933    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6688   -0.4830    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850    0.8229    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360    1.7997    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565    1.4873    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.0868   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -2.8166   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.4876   -2.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.4779   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    2.5367   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    1.6665   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -0.1147    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -1.0437    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.1807    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.4616   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.2382   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.4569    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.8856   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105   -1.8099    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -1.2895    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9668    1.0909    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    2.8177    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.2401    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -2.3330   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.6322   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 10  5  1  0
 16 11  1  0
 34 19  1  0
 34 15  1  0
 30 25  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END

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      -1.595   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.825   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.825   1.127   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.025   2.461   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       3.795   1.127   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       2.461   0.357   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.128   1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.185  -2.874   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.105  -2.874   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      11.495   1.127   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      12.828   0.357   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.161   1.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.805   2.461   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.115   3.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.885   2.461   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.115   1.127   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.575   1.127   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   24                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11                                                       
CONECT   25   16   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0246619
HETATM    1  O1  UNL     1       1.846   1.317   2.459  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.726   1.479   1.224  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.245   2.737   0.476  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.271   1.777   1.722  1.00  0.00           O  
HETATM    5  C1  UNL     1       5.478   1.260   1.508  1.00  0.00           C  
HETATM    6  C2  UNL     1       6.265   1.748   0.457  1.00  0.00           C  
HETATM    7  C3  UNL     1       7.512   1.271   0.176  1.00  0.00           C  
HETATM    8  C4  UNL     1       8.058   0.268   0.935  1.00  0.00           C  
HETATM    9  C5  UNL     1       7.325  -0.248   1.984  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.065   0.237   2.263  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.499   0.173   0.127  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.540  -0.596  -0.313  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.284  -1.633  -1.194  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.048  -1.888  -1.616  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.008  -1.142  -1.195  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.200  -0.100  -0.320  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.114   0.641   0.088  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.146   0.311  -0.399  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.332  -0.724  -1.267  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.591  -1.025  -1.729  1.00  0.00           C  
HETATM   21  S2  UNL     1      -3.946  -0.084  -1.207  1.00  0.00           S  
HETATM   22  O4  UNL     1      -3.892   1.330  -1.696  1.00  0.00           O  
HETATM   23  O5  UNL     1      -5.193  -0.703  -1.800  1.00  0.00           O  
HETATM   24  O6  UNL     1      -4.154  -0.142   0.494  1.00  0.00           O  
HETATM   25  C16 UNL     1      -5.432   0.181   0.965  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.397  -0.793   1.127  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.669  -0.483   1.594  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.985   0.823   1.906  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.036   1.800   1.750  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.756   1.487   1.280  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.718  -2.087  -2.609  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.641  -2.817  -3.009  1.00  0.00           C  
HETATM   33  N2  UNL     1      -0.429  -2.488  -2.532  1.00  0.00           N  
HETATM   34  C24 UNL     1      -0.243  -1.478  -1.685  1.00  0.00           C  
HETATM   35  H1  UNL     1       5.871   2.537  -0.164  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.107   1.667  -0.649  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.058  -0.115   0.711  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.783  -1.044   2.570  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.500  -0.181   3.094  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.565  -0.462  -0.026  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.107  -2.238  -1.540  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.248   1.457   0.769  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.006   0.886  -0.085  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.110  -1.810   0.871  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.369  -1.289   1.695  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.967   1.091   2.271  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.253   2.818   1.983  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.000   2.240   1.151  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.720  -2.333  -2.983  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.738  -3.632  -3.685  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12   12   16
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15
CONECT   15   16   16   34
CONECT   16   17
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   34
CONECT   20   21   31
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   44
CONECT   27   28   28   45
CONECT   28   29   46
CONECT   29   30   30   47
CONECT   30   48
CONECT   31   32   32   49
CONECT   32   33   50
CONECT   33   34   34
END

HMDB0246619
     RDKit          3D
4,7-Phenylsulfonyl-1,10-phenanthroline
 50 54  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.3170    2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.4789    1.2244 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2453    2.7369    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.7768    1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    1.2605    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.7475    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    1.2713    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583    0.2677    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.2481    1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.2371    2.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.1729    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.5959   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.6326   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.8880   -1.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.1424   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1003   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.6408    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    0.3111   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.7243   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.0247   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.0840   -1.2070 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8920    1.3302   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.7030   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.1420    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    0.1806    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -0.7933    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6688   -0.4830    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850    0.8229    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360    1.7997    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565    1.4873    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.0868   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -2.8166   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.4876   -2.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.4779   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    2.5367   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    1.6665   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -0.1147    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -1.0437    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.1807    3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.4616   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.2382   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.4569    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.8856   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105   -1.8099    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -1.2895    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9668    1.0909    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    2.8177    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.2401    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -2.3330   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.6322   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 10  5  1  0
 16 11  1  0
 34 19  1  0
 34 15  1  0
 30 25  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,7-Phenylsulphonyl-1,10-phenanthroline	Generator
Bathophenanthroline disulfonate	HMDB
Bathophenanthroline disulfonic acid	HMDB
Bathophenanthroline disulfonic acid, disodium salt	HMDB

Chemical Formula

C₂₄H₁₆N₂O₆S₂

Average Molecular Weight

492.52

Monoisotopic Molecular Weight

492.044978591

IUPAC Name

4,7-diphenyl 1,10-phenanthroline-4,7-disulfonate

Traditional Name

4,7-diphenyl 1,10-phenanthroline-4,7-disulfonate

CAS Registry Number

Not Available

SMILES

O=S(=O)(OC1=CC=CC=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)S(=O)(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H16N2O6S2/c27-33(28,31-17-7-3-1-4-8-17)21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)34(29,30)32-18-9-5-2-6-10-18/h1-16H

InChI Key

STWJKLMRMTWJEY-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

1,10-phenanthroline
Quinoline
Arylsulfonic acid or derivatives
Phenoxy compound
Monocyclic benzene moiety
Pyridine
Benzenoid
Organosulfonic acid ester
Heteroaromatic compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.44	ALOGPS
logP	4.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	112.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.24	30932474
DeepCCS	[M-H]-	196.845	30932474
DeepCCS	[M-2H]-	229.728	30932474
DeepCCS	[M+Na]+	205.153	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Phenylsulfonyl-1,10-phenanthroline	O=S(=O)(OC1=CC=CC=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)S(=O)(=O)OC1=CC=CC=C1	6351.8	Standard polar	33892256
4,7-Phenylsulfonyl-1,10-phenanthroline	O=S(=O)(OC1=CC=CC=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)S(=O)(=O)OC1=CC=CC=C1	4022.1	Standard non polar	33892256
4,7-Phenylsulfonyl-1,10-phenanthroline	O=S(=O)(OC1=CC=CC=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)S(=O)(=O)OC1=CC=CC=C1	4158.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9013200000-bd4e62dd5fbdb7c23bed	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 10V, Positive-QTOF	splash10-0006-0000900000-7e4a8ba31b13262d77d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 20V, Positive-QTOF	splash10-0006-0024900000-6c3384535f9d5b5c4ac1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 40V, Positive-QTOF	splash10-004i-9000100000-955fca38e414d108665c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 10V, Negative-QTOF	splash10-0006-0000900000-f13bb36af9f3f7076c18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 20V, Negative-QTOF	splash10-0006-0000900000-b84dccc3de6b887720e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Phenylsulfonyl-1,10-phenanthroline 40V, Negative-QTOF	splash10-0006-9100300000-eead99a8e03e08f6bd11	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 4,7-Phenylsulfonyl-1,10-phenanthroline (HMDB0246619)

MOL for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

3D MOL for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

3D SDF for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

3D-SDF for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

PDB for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

3D PDB for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

SMILES for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

INCHI for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

Structure for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

3D Structure for HMDB0246619 (4,7-Phenylsulfonyl-1,10-phenanthroline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra