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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:48:10 UTC

Update Date

2021-09-26 23:03:27 UTC

HMDB ID

HMDB0251443

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphacinone

Description

Diphenadione belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Diphenadione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphacinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphacinone 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


  Mrv1572004191601102D          

 26 29  0  0  0  0            999 V2000
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END

HMDB0251443
     RDKit          3D
Diphacinone
 42 45  0  0  0  0  0  0  0  0999 V2000
    2.5697   -1.5913   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.1125   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -0.5915    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.4126   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.1101    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.4586    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.2806    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.2397    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.5274    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.4017    2.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -0.9888    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.0076   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.5750   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    0.2732    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.9451    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.8751   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -3.0092   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.1635    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -2.2605    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.1495    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.3996   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.5706   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.6478   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    3.5827   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    3.3966   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3307    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.6825   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2244    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.8655    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5645    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -1.9780    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.5422    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.7140   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -3.7405   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -4.0242    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -2.3880    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4059    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.8440   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    2.7603   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    4.4299   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    4.1170    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.2205    1.5018 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  2  1  0
 20 15  1  0
 26 21  1  0
  8  3  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END


  Mrv1572004191601102D          

 26 29  0  0  0  0            999 V2000
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251443

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H

> <INCHI_KEY>
JYGLAHSAISAEAL-UHFFFAOYSA-N

> <FORMULA>
C23H16O3

> <MOLECULAR_WEIGHT>
340.378

> <EXACT_MASS>
340.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38608002366784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.779549484333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.573269210403119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.177300740961242

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4107114529258755

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
99.79819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didion

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251443
     RDKit          3D
Diphacinone
 42 45  0  0  0  0  0  0  0  0999 V2000
    2.5697   -1.5913   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.1125   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -0.5915    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.4126   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.1101    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.4586    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.2806    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.2397    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.5274    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.4017    2.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -0.9888    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.0076   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.5750   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    0.2732    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.9451    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.8751   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -3.0092   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.1635    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -2.2605    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.1495    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.3996   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.5706   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.6478   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    3.5827   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    3.3966   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3307    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.6825   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2244    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.8655    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5645    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -1.9780    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.5422    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.7140   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -3.7405   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -4.0242    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -2.3880    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4059    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.8440   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    2.7603   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    4.4299   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    4.1170    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.2205    1.5018 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  2  1  0
 20 15  1  0
 26 21  1  0
  8  3  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -5.710   4.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   8.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.940   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320   8.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   6.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.126   5.629   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   15                                                       
CONECT   11    5   16                                                       
CONECT   12    6   16                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15    9   10   19                                                  
CONECT   16   11   12   19                                                  
CONECT   17   13   18   21                                                  
CONECT   18   14   17   22                                                  
CONECT   19   15   16   23                                                  
CONECT   20   21   22   23                                                  
CONECT   21   17   20   24                                                  
CONECT   22   18   20   25                                                  
CONECT   23   19   20   26                                                  
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0251443
HETATM    1  O1  UNL     1       2.570  -1.591  -1.915  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.519  -1.113  -0.749  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.622  -0.591   0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.954  -0.413  -0.264  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.831   0.110   0.678  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.408   0.459   1.927  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.080   0.281   2.240  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.183  -0.240   1.317  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.759  -0.527   1.378  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.052  -0.402   2.407  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.263  -0.989   0.056  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.339   0.008  -0.539  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.686   0.575  -1.550  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.951   0.273   0.106  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.812  -0.945   0.211  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.893  -1.875  -0.795  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.679  -3.009  -0.731  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.403  -3.164   0.437  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.356  -2.261   1.474  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.556  -1.150   1.354  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.713   1.400  -0.450  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.874   1.571  -1.812  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.596   2.648  -2.259  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.180   3.583  -1.433  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.009   3.397  -0.084  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.292   2.331   0.415  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.304  -0.683  -1.245  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.856   0.224   0.371  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.105   0.866   2.652  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.751   0.565   3.248  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.782  -1.978   0.197  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.696   0.542   1.175  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.311  -1.714  -1.688  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.750  -3.741  -1.508  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.044  -4.024   0.569  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.932  -2.388   2.396  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.497  -0.406   2.170  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.424   0.844  -2.467  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.709   2.760  -3.330  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.748   4.430  -1.796  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.457   4.117   0.605  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.181   2.220   1.502  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   31
CONECT   12   13   13   14
CONECT   14   15   21   32
CONECT   15   16   16   20
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19   35
CONECT   19   20   20   36
CONECT   20   37
CONECT   21   22   22   26
CONECT   22   23   38
CONECT   23   24   24   39
CONECT   24   25   40
CONECT   25   26   26   41
CONECT   26   42
END

HMDB0251443
     RDKit          3D
Diphacinone
 42 45  0  0  0  0  0  0  0  0999 V2000
    2.5697   -1.5913   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.1125   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -0.5915    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.4126   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.1101    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.4586    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.2806    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.2397    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.5274    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.4017    2.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -0.9888    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.0076   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.5750   -1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    0.2732    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.9451    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.8751   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -3.0092   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.1635    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -2.2605    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.1495    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.3996   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.5706   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    2.6478   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    3.5827   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    3.3966   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    2.3307    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -0.6825   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2244    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.8655    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.5645    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -1.9780    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.5422    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.7140   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -3.7405   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -4.0242    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -2.3880    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.4059    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.8440   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    2.7603   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    4.4299   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    4.1170    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.2205    1.5018 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  2  1  0
 20 15  1  0
 26 21  1  0
  8  3  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diphenylacetylindandione	ChEMBL
Diphacine	MeSH
Diphenacin	MeSH
Diphenadione	MeSH
Diphenadione, sodium salt	MeSH
Difenadion	MeSH
Diphacinone	MeSH

Chemical Formula

C₂₃H₁₆O₃

Average Molecular Weight

340.378

Monoisotopic Molecular Weight

340.109944375

IUPAC Name

2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione

Traditional Name

didion

CAS Registry Number

Not Available

SMILES

O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H

InChI Key

JYGLAHSAISAEAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Indanedione
Indanone
Indane
Aryl alkyl ketone
Aryl ketone
1,3-diketone
1,3-dicarbonyl compound
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

diarylmethane (CHEBI:81896 )
Pesticides (C18698 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.46	ALOGPS
logP	4.78	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.8 m³·mol⁻¹	ChemAxon
Polarizability	35.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.357	30932474
DeepCCS	[M-H]-	173.999	30932474
DeepCCS	[M-2H]-	208.282	30932474
DeepCCS	[M+Na]+	183.58	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	182.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphacinone	O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	4397.9	Standard polar	33892256
Diphacinone	O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	2978.1	Standard non polar	33892256
Diphacinone	O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	2996.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diphacinone,1TMS,isomer #1	C[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2933.4	Semi standard non polar	33892256
Diphacinone,1TMS,isomer #1	C[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2776.3	Standard non polar	33892256
Diphacinone,1TMS,isomer #1	C[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3799.5	Standard polar	33892256
Diphacinone,1TMS,isomer #2	C[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	3038.3	Semi standard non polar	33892256
Diphacinone,1TMS,isomer #2	C[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	2972.5	Standard non polar	33892256
Diphacinone,1TMS,isomer #2	C[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	3809.6	Standard polar	33892256
Diphacinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3132.6	Semi standard non polar	33892256
Diphacinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	2932.1	Standard non polar	33892256
Diphacinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=C1C(=O)C2=CC=CC=C2C1=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3854.1	Standard polar	33892256
Diphacinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	3227.1	Semi standard non polar	33892256
Diphacinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	3133.6	Standard non polar	33892256
Diphacinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O	3874.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diphacinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0900000000-1b991db8562c59f3d3ce	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphacinone 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 - Diphacinone 10V, Positive-QTOF	splash10-0006-0209000000-56c977b2b54ba212c28e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 20V, Positive-QTOF	splash10-00di-0914000000-79f61b0469a6b2ebde2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 40V, Positive-QTOF	splash10-06dj-2900000000-1ce140728917d4575135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 10V, Negative-QTOF	splash10-000i-0109000000-6cbf0d848743f0bd4462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 20V, Negative-QTOF	splash10-0002-0903000000-d27d75f7e57c78523026	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 40V, Negative-QTOF	splash10-0002-3900000000-c2a247cc39a7a77e02b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 10V, Positive-QTOF	splash10-00kf-0906000000-014063d1775f294605ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 20V, Positive-QTOF	splash10-014i-0900000000-cddf75b7c10574842621	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 40V, Positive-QTOF	splash10-014i-0900000000-bc866b7877e845a0b99b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 10V, Negative-QTOF	splash10-000i-0009000000-414239fbcbde04b165e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 20V, Negative-QTOF	splash10-000j-0908000000-022aece98067760b8374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphacinone 40V, Negative-QTOF	splash10-014j-0900000000-95a096feebf6bd083f3f	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

DB13347

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6463

KEGG Compound ID

C18698

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diphenadione

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 Diphacinone (HMDB0251443)

MOL for HMDB0251443 (Diphacinone)

3D MOL for HMDB0251443 (Diphacinone)

3D SDF for HMDB0251443 (Diphacinone)

3D-SDF for HMDB0251443 (Diphacinone)

PDB for HMDB0251443 (Diphacinone)

3D PDB for HMDB0251443 (Diphacinone)

SMILES for HMDB0251443 (Diphacinone)

INCHI for HMDB0251443 (Diphacinone)

Structure for HMDB0251443 (Diphacinone)

3D Structure for HMDB0251443 (Diphacinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra