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Showing metabocard for Sinitrodil (HMDB0258304)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:42:18 UTC
Update Date2022-11-23 22:29:19 UTC
HMDB IDHMDB0258304
Secondary Accession NumbersNone
Metabolite Identification
Common NameSinitrodil
Description2-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)ethyl nitrate belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). Based on a literature review very few articles have been published on 2-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)ethyl nitrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sinitrodil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sinitrodil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258304 (Sinitrodil)


  Mrv1652309112121422D          

 17 18  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
Download

3D MOL for HMDB0258304 (Sinitrodil)

HMDB0258304
     RDKit          3D
sinitrodil
 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0900    0.9289   -1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    0.2128   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.3728   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.2714   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.4224   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.6410    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -0.2558    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -0.4050    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.2813    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.3636    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.7127   -0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.9648   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.0149    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.3504   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    0.3481   -0.0561 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6820    0.0969    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.2938   -0.8615 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1643    1.8834   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930    2.1325   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.7578    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.8692    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.8852    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -2.4348    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.0089   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.7710   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    1.0297   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0742    1.1778 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 11  2  1  0
  8  3  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  CHG  2  15   1  17  -1
M  END
Download

3D SDF for HMDB0258304 (Sinitrodil)


  Mrv1652309112121422D          

 17 18  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0258304

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2

> <INCHI_KEY>
POVFCWQCRHXYAB-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O5

> <MOLECULAR_WEIGHT>
238.199

> <EXACT_MASS>
238.05897143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.117952052264833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)ethyl nitrate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.0605556043333335

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.56943263934412

> <JCHEM_POLAR_SURFACE_AREA>
81.91

> <JCHEM_REFRACTIVITY>
56.215600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinitrodil

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258304 (Sinitrodil)

HMDB0258304
     RDKit          3D
sinitrodil
 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0900    0.9289   -1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    0.2128   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.3728   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.2714   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.4224   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.6410    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -0.2558    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -0.4050    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.2813    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.3636    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.7127   -0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -0.9648   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.0149    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.3504   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    0.3481   -0.0561 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6820    0.0969    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.2938   -0.8615 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1643    1.8834   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930    2.1325   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569    0.7578    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.8692    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.8852    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -2.4348    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.0089   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.7710   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    1.0297   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0742    1.1778 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 11  2  1  0
  8  3  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
M  CHG  2  15   1  17  -1
M  END
Download

PDB for HMDB0258304 (Sinitrodil)

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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O-1
CONECT    1    2   11                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    1                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0258304 (Sinitrodil)

COMPND    HMDB0258304
HETATM    1  O1  UNL     1       0.090   0.929  -1.721  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.351   0.213  -0.788  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.768   0.373  -0.450  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.564   1.271  -1.134  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.892   1.422  -0.818  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.397   0.641   0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.593  -0.256   0.888  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.252  -0.405   0.566  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.417  -1.281   1.212  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.033  -1.364   1.060  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.489  -0.713  -0.091  1.00  0.00           N  
HETATM   12  C9  UNL     1       1.817  -0.965  -0.553  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.838  -0.015   0.074  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.115  -0.350  -0.450  1.00  0.00           O  
HETATM   15  N2  UNL     1       5.227   0.348  -0.056  1.00  0.00           N1+
HETATM   16  O4  UNL     1       5.682   0.097   1.086  1.00  0.00           O  
HETATM   17  O5  UNL     1       5.842   1.294  -0.862  1.00  0.00           O1-
HETATM   18  H1  UNL     1      -2.164   1.883  -1.940  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.493   2.132  -1.369  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.457   0.758   0.465  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.979  -0.869   1.691  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.421  -0.885   1.977  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.323  -2.435   1.035  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.159  -2.009  -0.426  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.891  -0.771  -1.665  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.646   1.030  -0.209  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.821  -0.074   1.178  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   12
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   15
CONECT   15   16   16   17
END
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SMILES for HMDB0258304 (Sinitrodil)

[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O
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INCHI for HMDB0258304 (Sinitrodil)

InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-oxo-3,4-Dihydro-2H-1,3-benzoxazin-3-yl)ethyl nitric acidGenerator
3-(2-(Nitrooxy)ethyl)-2H-1,3-benzoxazin-4(3H)-oneMeSH
ITF 296MeSH
ITF-296MeSH
Chemical FormulaC10H10N2O5
Average Molecular Weight238.199
Monoisotopic Molecular Weight238.05897143
IUPAC Name2-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)ethyl nitrate
Traditional Namesinitrodil
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2
InChI KeyPOVFCWQCRHXYAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassNot Available
Direct ParentBenzoxazines
Alternative Parents
Substituents
  • Benzoxazine
  • Benzenoid
  • Organic nitrate
  • Tertiary carboxylic acid amide
  • Alkyl nitrate
  • Carboxamide group
  • Lactam
  • Organic nitric acid or derivatives
  • Organic nitro compound
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.72ALOGPS
logP1.06ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.22 m³·mol⁻¹ChemAxon
Polarizability22.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.19330932474
DeepCCS[M-H]-138.85430932474
DeepCCS[M-2H]-172.77130932474
DeepCCS[M+Na]+147.33530932474
AllCCS[M+H]+150.432859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+154.032859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-152.132859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
sinitrodil[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O3229.7Standard polar33892256
sinitrodil[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O1938.4Standard non polar33892256
sinitrodil[O-][N+](=O)OCCN1COC2=CC=CC=C2C1=O2003.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sinitrodil GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tl-9830000000-127945b1ad1378287c542021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sinitrodil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID108816
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]