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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:51:57 UTC

Update Date

2021-09-26 23:06:38 UTC

HMDB ID

HMDB0253427

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imidocarb

Description

Imidocarb, also known as imizol, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on Imidocarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidocarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidocarb 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

  Mrv1572001271616332D          

 26 29  0  0  0  0            999 V2000
   -4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    6.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    7.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    5.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    6.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  4  0  0  0
 24 19  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0253427
     RDKit          3D
Imidocarb
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1314   -3.9511   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -2.7565   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.6864   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.4498    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9014    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.2967    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.9470    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.4084    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    1.0796    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    2.1974    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936    2.5691   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.6123   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.5759   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.7902    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -1.6178   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.6225   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.7423    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.7135    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -1.5930    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4674    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.7222   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    1.8265   -0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    2.7734   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.9437   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738    0.8130    0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.5033   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -4.8375   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.4259    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.7324    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    1.8962    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    2.4106    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.5846   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.2366   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    2.0776   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3876   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.2351   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7431   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -3.6189    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -3.5838    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -1.5948    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.2420   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    3.5358    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    2.5147    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.6470   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.1990    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.3800   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 14  4  1  0
 26 16  1  0
 13  9  1  0
 25 21  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

  Mrv1572001271616332D          

 26 29  0  0  0  0            999 V2000
   -4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    6.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    7.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    5.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    6.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  4  0  0  0
 24 19  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253427

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

> <INCHI_KEY>
SCEVFJUWLLRELN-UHFFFAOYSA-N

> <FORMULA>
C19H20N6O

> <MOLECULAR_WEIGHT>
348.41

> <EXACT_MASS>
348.169859288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.094822542452114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.2316284504143515

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.294430912287544

> <JCHEM_PKA_STRONGEST_BASIC>
15.000003504867474

> <JCHEM_POLAR_SURFACE_AREA>
93.4

> <JCHEM_REFRACTIVITY>
104.7277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidocarb

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253427
     RDKit          3D
Imidocarb
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1314   -3.9511   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -2.7565   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.6864   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.4498    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9014    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.2967    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.9470    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.4084    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    1.0796    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    2.1974    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936    2.5691   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.6123   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.5759   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.7902    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -1.6178   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.6225   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.7423    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.7135    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -1.5930    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4674    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.7222   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    1.8265   -0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    2.7734   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.9437   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738    0.8130    0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.5033   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -4.8375   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.4259    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.7324    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    1.8962    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    2.4106    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.5846   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.2366   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    2.0776   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3876   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.2351   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7431   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -3.6189    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -3.5838    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -1.5948    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.2420   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    3.5358    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    2.5147    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.6470   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.1990    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.3800   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 14  4  1  0
 26 16  1  0
 13  9  1  0
 25 21  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0      -9.137   8.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   8.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.137   6.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.199   9.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.803   9.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468   9.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.573   2.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.033   2.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.970  11.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.200  13.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.469   6.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.134  11.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.803   6.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.199  10.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.469   8.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.468  10.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803   4.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.533  11.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.136  10.665   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.049   3.600   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -6.557   3.600   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.940  10.809   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.694  12.967   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -5.136   9.125   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -3.802  11.435   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -6.469  11.435   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   13   15                                                       
CONECT   12   14   16                                                       
CONECT   13    3   11   17                                                  
CONECT   14    4   12   18                                                  
CONECT   15    5   11   24                                                  
CONECT   16    6   12   25                                                  
CONECT   17   13   20   21                                                  
CONECT   18   14   22   23                                                  
CONECT   19   24   25   26                                                  
CONECT   20    7   17                                                       
CONECT   21    8   17                                                       
CONECT   22    9   18                                                       
CONECT   23   10   18                                                       
CONECT   24   15   19                                                       
CONECT   25   16   19                                                       
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0253427
HETATM    1  O1  UNL     1       0.131  -3.951  -1.223  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.534  -2.757  -0.665  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.637  -2.686  -0.028  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.037  -1.450   0.540  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.264  -0.901   1.535  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.653   0.297   2.083  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.797   0.947   1.649  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.580   0.408   0.652  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.807   1.080   0.168  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.291   2.197   0.581  1.00  0.00           N  
HETATM   11  C8  UNL     1       6.494   2.569  -0.097  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.557   1.612  -1.293  1.00  0.00           C  
HETATM   13  N3  UNL     1       5.654   0.576  -0.849  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.183  -0.790   0.110  1.00  0.00           C  
HETATM   15  N4  UNL     1      -0.284  -1.618  -0.806  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.592  -1.622  -0.262  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.048  -2.742   0.399  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.323  -2.714   0.916  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.146  -1.593   0.785  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.701  -0.467   0.126  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.553   0.722  -0.022  1.00  0.00           C  
HETATM   22  N5  UNL     1      -4.273   1.827  -0.613  1.00  0.00           N  
HETATM   23  C17 UNL     1      -5.352   2.773  -0.561  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.531   1.944  -0.127  1.00  0.00           C  
HETATM   25  N6  UNL     1      -5.874   0.813   0.496  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.424  -0.503  -0.388  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.510  -4.837  -0.923  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.380  -1.426   1.855  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.045   0.732   2.870  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.119   1.896   2.072  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.420   2.411   0.484  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.461   3.585  -0.534  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.588   1.237  -1.449  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.149   2.078  -2.205  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.637  -0.388  -1.224  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.779  -1.235  -0.673  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.023  -0.743  -1.302  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.408  -3.619   0.504  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.700  -3.584   1.439  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.140  -1.595   1.199  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.529   3.242  -1.552  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.163   3.536   0.229  1.00  0.00           H  
HETATM   43  H17 UNL     1      -7.151   2.515   0.603  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.147   1.647  -0.997  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.333   0.199   1.200  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.061   0.380  -0.911  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3    3   15
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9   14   14
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   36
CONECT   15   16   37
CONECT   16   17   17   26
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   40
CONECT   20   21   26   26
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   41   42
CONECT   24   25   43   44
CONECT   25   45
CONECT   26   46
END

HMDB0253427
     RDKit          3D
Imidocarb
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1314   -3.9511   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -2.7565   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.6864   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.4498    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.9014    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.2967    2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.9470    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.4084    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    1.0796    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    2.1974    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936    2.5691   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.6123   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.5759   -0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.7902    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -1.6178   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.6225   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.7423    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.7135    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -1.5930    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.4674    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.7222   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    1.8265   -0.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    2.7734   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    1.9437   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8738    0.8130    0.4961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.5033   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -4.8375   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.4259    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.7324    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    1.8962    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    2.4106    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.5846   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.2366   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    2.0776   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -0.3876   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.2351   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.7431   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -3.6189    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -3.5838    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1405   -1.5948    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    3.2420   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    3.5358    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    2.5147    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.6470   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.1990    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.3800   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  2  0
 14  4  1  0
 26 16  1  0
 13  9  1  0
 25 21  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff	ChEBI
1,3-Bis(3-(2-imidazolin-2-yl)phenyl)urea	ChEBI
Imidocarbe	ChEBI
Imidocarbo	ChEBI
Imidocarbum	ChEBI
N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea	ChEBI
Imizol	Kegg
Imidocarb hydrochloride	MeSH
Imidocarb dihydrochloride	MeSH
Dihydrochloride, imidocarb	MeSH
Hydrochloride, imidocarb	MeSH
Imidocarb	MeSH

Chemical Formula

C₁₉H₂₀N₆O

Average Molecular Weight

348.41

Monoisotopic Molecular Weight

348.169859288

IUPAC Name

N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidic acid

Traditional Name

imidocarb

CAS Registry Number

Not Available

SMILES

OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1

InChI Identifier

InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

InChI Key

SCEVFJUWLLRELN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Imidolactam
2-imidazoline
Carbonic acid derivative
Urea
Amidine
Carboxylic acid amidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ureas (CHEBI:51804 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253427)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.16	ALOGPS
logP	1.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-5.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.73 m³·mol⁻¹	ChemAxon
Polarizability	38.09 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]+	181.035	30932474
DeepCCS	[M-H]-	178.677	30932474
DeepCCS	[M-2H]-	212.732	30932474
DeepCCS	[M+Na]+	187.959	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imidocarb	OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1	4598.8	Standard polar	33892256
Imidocarb	OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1	3840.4	Standard non polar	33892256
Imidocarb	OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1	4047.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Imidocarb,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	3874.3	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	3372.6	Standard non polar	33892256
Imidocarb,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	5717.0	Standard polar	33892256
Imidocarb,2TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	3769.9	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	3438.9	Standard non polar	33892256
Imidocarb,2TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	5801.7	Standard polar	33892256
Imidocarb,2TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	3881.7	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	3385.2	Standard non polar	33892256
Imidocarb,2TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	5716.2	Standard polar	33892256
Imidocarb,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	3812.9	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	3475.8	Standard non polar	33892256
Imidocarb,2TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	5548.1	Standard polar	33892256
Imidocarb,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	3815.0	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	3480.3	Standard non polar	33892256
Imidocarb,2TMS,isomer #5	C[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C)=C1	5549.8	Standard polar	33892256
Imidocarb,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)=C1	3918.4	Semi standard non polar	33892256
Imidocarb,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)=C1	3419.2	Standard non polar	33892256
Imidocarb,2TMS,isomer #6	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)=C1	5347.1	Standard polar	33892256
Imidocarb,3TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	3756.1	Semi standard non polar	33892256
Imidocarb,3TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	3365.9	Standard non polar	33892256
Imidocarb,3TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C	5374.4	Standard polar	33892256
Imidocarb,3TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	3917.4	Semi standard non polar	33892256
Imidocarb,3TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	3320.5	Standard non polar	33892256
Imidocarb,3TMS,isomer #2	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1	5267.8	Standard polar	33892256
Imidocarb,3TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	3759.2	Semi standard non polar	33892256
Imidocarb,3TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	3373.6	Standard non polar	33892256
Imidocarb,3TMS,isomer #3	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	5376.7	Standard polar	33892256
Imidocarb,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3794.5	Semi standard non polar	33892256
Imidocarb,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	3390.6	Standard non polar	33892256
Imidocarb,3TMS,isomer #4	C[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C)=C2)[Si](C)(C)C)=C1	5107.4	Standard polar	33892256
Imidocarb,4TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	3799.5	Semi standard non polar	33892256
Imidocarb,4TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	3321.1	Standard non polar	33892256
Imidocarb,4TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C)=C1)[Si](C)(C)C	4865.2	Standard polar	33892256
Imidocarb,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	4250.1	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	3727.8	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2)=C1	5744.3	Standard polar	33892256
Imidocarb,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	4156.3	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	3835.2	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	5794.3	Standard polar	33892256
Imidocarb,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	4255.9	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	3744.4	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	5743.2	Standard polar	33892256
Imidocarb,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	4201.8	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	3843.7	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	5592.3	Standard polar	33892256
Imidocarb,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	4202.2	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	3850.9	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N(C(O)=NC2=CC=CC(C3=NCCN3)=C2)[Si](C)(C)C(C)(C)C)=C1	5594.5	Standard polar	33892256
Imidocarb,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)=C1	4341.1	Semi standard non polar	33892256
Imidocarb,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)=C1	3783.5	Standard non polar	33892256
Imidocarb,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)NC2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)=C1	5415.9	Standard polar	33892256
Imidocarb,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	4312.4	Semi standard non polar	33892256
Imidocarb,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	3908.3	Standard non polar	33892256
Imidocarb,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2)=C1)[Si](C)(C)C(C)(C)C	5390.4	Standard polar	33892256
Imidocarb,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	4446.2	Semi standard non polar	33892256
Imidocarb,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	3859.7	Standard non polar	33892256
Imidocarb,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1	5258.1	Standard polar	33892256
Imidocarb,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4311.9	Semi standard non polar	33892256
Imidocarb,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3918.3	Standard non polar	33892256
Imidocarb,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5392.5	Standard polar	33892256
Imidocarb,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	4361.3	Semi standard non polar	33892256
Imidocarb,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	3933.0	Standard non polar	33892256
Imidocarb,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=CC(N=C(O)N(C2=CC=CC(C3=NCCN3[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=C1	5129.4	Standard polar	33892256
Imidocarb,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4457.9	Semi standard non polar	33892256
Imidocarb,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4013.0	Standard non polar	33892256
Imidocarb,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)N(C1=CC=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4908.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1901000000-7bfcda11208549c72e7c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidocarb GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-0002-0009000000-07b6840529b6cccc3ba4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-0002-0309000000-fd4647fe9509e7659a9d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-000j-0905000000-8667f80a5a6b953c2183	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-25c5ffbd6bc1ea72ea04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-3402a2100d3066c1d051	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb LC-ESI-QTOF , positive-QTOF	splash10-01p9-0901000000-7df096c824d19686f841	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb -1V, Positive-QTOF	splash10-000j-0905000000-8d11cc8b0d993dc032b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 50V, Positive-QTOF	splash10-000i-0900000000-0be6f25cc6dc4e0f0720	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 40V, Positive-QTOF	splash10-000i-0900000000-e9492798bd5f07d26cf2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 20V, Positive-QTOF	splash10-0002-0209000000-c86bb8edba26dbc2e024	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 30V, Positive-QTOF	splash10-000i-0902000000-3263f29e2e3c0b49fee5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 10V, Positive-QTOF	splash10-0udi-0109000000-cc34569d4afe16ef1509	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 30V, Positive-QTOF	splash10-01p9-0901000000-7df096c824d19686f841	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 10V, Positive-QTOF	splash10-0002-0009000000-07b6840529b6cccc3ba4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 20V, Positive-QTOF	splash10-0002-0309000000-fd4647fe9509e7659a9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 50V, Positive-QTOF	splash10-000i-0900000000-3402a2100d3066c1d051	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidocarb 40V, Positive-QTOF	splash10-000i-0900000000-25c5ffbd6bc1ea72ea04	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 10V, Positive-QTOF	splash10-0002-0609000000-9f75622808cc499c53b4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 20V, Positive-QTOF	splash10-03di-0902000000-2a9d9808ec431b81eda3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 40V, Positive-QTOF	splash10-01ox-2900000000-0329d3c0f723d8f9e48a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 10V, Negative-QTOF	splash10-01ot-0908000000-99b01a7fba59a302912f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 20V, Negative-QTOF	splash10-03di-1902000000-776aedf55bed4c69bcca	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 40V, Negative-QTOF	splash10-07bf-1900000000-d2a3fc24e611035419ef	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 10V, Positive-QTOF	splash10-0002-0009000000-7f6916aa3bc3c3ef6b44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidocarb 20V, Positive-QTOF	splash10-0002-0009000000-2aa7517f2f6a85e5e769	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

DB11521

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Imidocarb

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

51804

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 Imidocarb (HMDB0253427)

MOL for HMDB0253427 (Imidocarb)

3D MOL for HMDB0253427 (Imidocarb)

3D SDF for HMDB0253427 (Imidocarb)

3D-SDF for HMDB0253427 (Imidocarb)

PDB for HMDB0253427 (Imidocarb)

3D PDB for HMDB0253427 (Imidocarb)

SMILES for HMDB0253427 (Imidocarb)

INCHI for HMDB0253427 (Imidocarb)

Structure for HMDB0253427 (Imidocarb)

3D Structure for HMDB0253427 (Imidocarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra