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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:45 UTC

Update Date

2021-09-26 22:57:01 UTC

HMDB ID

HMDB0247372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide

Description

(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review very few articles have been published on (diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 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

  Mrv1533004251517242D          

 25 27  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.7289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

HMDB0247372
     RDKit          3D
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9172   -0.2771    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.1225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -1.2182   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.0621   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.2813   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    0.1554   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.2540   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.0248    0.6686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2724   -0.1909    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.4395    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.7285    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -3.8454    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -3.7190   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.4555   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.3313   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.4114    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.9159   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    3.0290   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.6311    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    3.1326    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.0269    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.2496    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.5875    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.0920    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8492    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.9313   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.7108    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.1495   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.0058   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -2.9616   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.7735   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.8640    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -4.8561    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -4.5439   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.2885   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.3291   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.4721   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.4486   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    4.5134    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    3.6240    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.6330    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.0528    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    3.2491   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    2.5277    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.9733    0.5481 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 11  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

  Mrv1533004251517242D          

 25 27  0  0  0  0            999 V2000
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.7289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247372

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3

> <INCHI_KEY>
VFHVQBAGLAREND-UHFFFAOYSA-N

> <FORMULA>
C22H21O2P

> <MOLECULAR_WEIGHT>
348.382

> <EXACT_MASS>
348.127916914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2238215248769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
5.9571000000000005

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.428493282621377

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
103.75150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247372
     RDKit          3D
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9172   -0.2771    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.1225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -1.2182   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.0621   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.2813   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    0.1554   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.2540   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.0248    0.6686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2724   -0.1909    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.4395    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.7285    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -3.8454    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -3.7190   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.4555   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.3313   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.4114    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.9159   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    3.0290   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.6311    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    3.1326    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.0269    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.2496    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.5875    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.0920    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8492    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.9313   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.7108    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.1495   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.0058   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -2.9616   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.7735   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.8640    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -4.8561    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -4.5439   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.2885   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.3291   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.4721   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.4486   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    4.5134    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    3.6240    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.6330    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.0528    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    3.2491   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    2.5277    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.9733    0.5481 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 11  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.413  -5.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -6.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -5.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746  -8.057   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.413  -8.827   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -3.080  -8.827   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -3.850  -7.494   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.414  -9.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.747 -11.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.081 -11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.081  -9.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.747  -8.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.310 -10.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770 -10.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000 -11.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770 -12.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310 -12.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.080 -11.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.921  -6.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   11   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0247372
HETATM    1  C1  UNL     1       5.917  -0.277   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.452  -0.122   0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.715  -1.218  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.352  -1.062  -0.558  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.589  -2.281  -0.992  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.732   0.155  -0.362  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.317   0.254  -0.580  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.089   0.559  -1.733  1.00  0.00           O  
HETATM    9  P1  UNL     1      -0.920  -0.025   0.669  1.00  0.00           P  
HETATM   10  O2  UNL     1      -0.272  -0.191   2.039  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.942  -1.440   0.296  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.512  -2.728   0.604  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.266  -3.845   0.336  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.503  -3.719  -0.263  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.956  -2.455  -0.580  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.180  -1.331  -0.301  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.976   1.411   0.717  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.458   1.916  -0.475  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.283   3.029  -0.509  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.618   3.631   0.683  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.140   3.133   1.880  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.322   2.027   1.898  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.471   1.250   0.036  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.844   2.587   0.261  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.828   1.092   0.230  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.025  -0.849   1.212  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.337  -0.931  -0.531  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.419   0.711   0.301  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.237  -2.149  -0.505  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.573  -2.006  -1.283  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.543  -2.962  -0.121  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.079  -2.774  -1.859  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.536  -2.864   1.080  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.923  -4.856   0.580  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.149  -4.544  -0.503  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.923  -2.288  -1.053  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.546  -0.329  -0.556  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.217   1.472  -1.421  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.677   3.449  -1.422  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.269   4.513   0.688  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.418   3.624   2.799  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.946   1.633   2.814  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.389   3.053   1.112  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.050   3.249  -0.626  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.764   2.528   0.431  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.405   1.973   0.548  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    6    6
CONECT    5   30   31   32
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   10   11   17
CONECT   11   12   12   16
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   37
CONECT   17   18   18   22
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   42
CONECT   23   24   25   25
CONECT   24   43   44   45
CONECT   25   46
END

HMDB0247372
     RDKit          3D
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9172   -0.2771    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.1225    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -1.2182   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.0621   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.2813   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    0.1554   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.2540   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5586   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.0248    0.6686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2724   -0.1909    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.4395    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.7285    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -3.8454    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -3.7190   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.4555   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.3313   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.4114    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    1.9159   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    3.0290   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.6311    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    3.1326    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    2.0269    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.2496    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    2.5875    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.0920    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.8492    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.9313   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.7108    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.1495   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.0058   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -2.9616   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.7735   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.8640    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -4.8561    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -4.5439   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.2885   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.3291   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.4721   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.4486   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    4.5134    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    3.6240    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.6330    2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.0528    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    3.2491   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    2.5277    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.9733    0.5481 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 11  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁O₂P

Average Molecular Weight

348.382

Monoisotopic Molecular Weight

348.127916914

IUPAC Name

(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone

Traditional Name

(diphenylphosphoroso)(2,4,6-trimethylphenyl)methanone

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1

InChI Identifier

InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3

InChI Key

VFHVQBAGLAREND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Benzoyl
Phenylphosphine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.7	ALOGPS
logP	5.96	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.75 m³·mol⁻¹	ChemAxon
Polarizability	37.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.467	30932474
DeepCCS	[M-H]-	183.109	30932474
DeepCCS	[M-2H]-	217.031	30932474
DeepCCS	[M+Na]+	192.26	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide	CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1	3677.0	Standard polar	33892256
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide	CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1	2790.0	Standard non polar	33892256
Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide	CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1	2736.1	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 - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-3951000000-1204a2848c32cdb71867	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 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 - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 10V, Negative-QTOF	splash10-0002-0109000000-5217d06fee984f190df2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 20V, Negative-QTOF	splash10-002b-9416000000-58fb7bbfb3ead6598ce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 40V, Negative-QTOF	splash10-004i-9400000000-049d85e37fae11e85131	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 10V, Negative-QTOF	splash10-0002-0009000000-6f457775ad3725e4c0e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 20V, Negative-QTOF	splash10-0002-0529000000-da9eec3f6f35020bbe27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 40V, Negative-QTOF	splash10-0uxr-1690000000-99cd227c9f98c0ac05ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 10V, Positive-QTOF	splash10-0002-0109000000-39a3839558ccef9d277e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 20V, Positive-QTOF	splash10-0udi-0590000000-c28d8b9bea1e32a7f6b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 40V, Positive-QTOF	splash10-0092-4690000000-801d4c3450b4c6751653	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 10V, Positive-QTOF	splash10-0002-0019000000-ed4e2d3e435636bc8fe9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 20V, Positive-QTOF	splash10-0f6t-0398000000-76a4765360d4ef675ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide 40V, Positive-QTOF	splash10-0udi-0390000000-3f20692e22511da3ea1e	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

145710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide (HMDB0247372)

MOL for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

3D MOL for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

3D SDF for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

3D-SDF for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

PDB for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

3D PDB for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

SMILES for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

INCHI for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

Structure for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

3D Structure for HMDB0247372 (Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra