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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:33 UTC

Update Date

2022-03-07 02:53:20 UTC

HMDB ID

HMDB0032389

Secondary Accession Numbers

HMDB32389

Metabolite Identification

Common Name

Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer

Description

Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer, also known as methyl acrylic acid-DVB(2%), copolymer, aminolyzed with dmapa, belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring. Based on a literature review very few articles have been published on Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer.

Structure

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

  Mrv0541 02241220472D          

 28 30  0  0  0  0            999 V2000
   -2.2015   -5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -4.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -3.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0032389
     RDKit          3D
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.8016    1.1120    2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4633    0.1593    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    0.0774    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.9291    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.8441    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.1315   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.1965   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.7149   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.2476   -1.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.2722   -2.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.2354   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    0.7250   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.2186   -3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -1.5299   -2.9427 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2654   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6295   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.2231    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.5516    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.0229    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6806    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    1.1970    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    1.0393    3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.3838    3.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -0.1093    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -0.5977   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -0.0210   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -0.9542   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.8977   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142    1.2999    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    2.1070    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136    0.7253    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.6917    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.4928    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.9874   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -2.0544   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.2787   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    0.7568   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.8152    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.7072    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100    1.4388    4.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.6154    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.1867   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.0764   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -0.5109   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.7273   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -1.5544   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25 15  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

  Mrv0541 02241220472D          

 28 30  0  0  0  0            999 V2000
   -2.2015   -5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -4.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -3.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032389

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)

> <INCHI_KEY>
VZAIFVKTKJTLKF-UHFFFAOYSA-N

> <FORMULA>
C18H18N6O3S

> <MOLECULAR_WEIGHT>
398.439

> <EXACT_MASS>
398.116109162

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02785612737408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7043257696666668

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.948108367137657

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77811369623981

> <JCHEM_PKA_STRONGEST_BASIC>
3.960934709395466

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
117.3566

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032389
     RDKit          3D
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.8016    1.1120    2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4633    0.1593    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    0.0774    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.9291    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.8441    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.1315   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.1965   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.7149   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.2476   -1.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.2722   -2.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.2354   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    0.7250   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.2186   -3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -1.5299   -2.9427 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2654   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6295   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.2231    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.5516    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.0229    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6806    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    1.1970    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    1.0393    3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.3838    3.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -0.1093    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -0.5977   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -0.0210   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -0.9542   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.8977   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142    1.2999    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    2.1070    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136    0.7253    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.6917    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.4928    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.9874   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -2.0544   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.2787   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    0.7568   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.8152    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.7072    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100    1.4388    4.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.6154    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.1867   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.0764   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -0.5109   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.7273   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -1.5544   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25 15  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.109  -9.465   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.789  -7.959   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.820  -6.814   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.050  -5.481   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -2.544  -5.801   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.382  -7.333   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.049  -8.103   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.619  -8.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.619  -9.643   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.952  -7.333   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.286  -8.103   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.620  -7.333   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.620  -5.793   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.953  -8.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.287  -7.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.621  -8.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.621  -9.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.287 -10.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.953  -9.643   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.954 -10.413   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.954 -11.953   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.351  -6.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.978  -8.382   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -8.509  -8.543   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.415  -7.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.788  -5.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.256  -5.730   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23    3   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0032389
HETATM    1  C1  UNL     1      -7.802   1.112   2.148  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.463   0.159   1.198  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.187   0.077   0.681  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.189   0.929   1.081  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.909   0.844   0.558  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.614  -0.132  -0.401  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.262  -0.196  -0.937  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.412   0.715  -0.632  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.873  -1.248  -1.786  1.00  0.00           N  
HETATM   10  N2  UNL     1      -0.577  -1.272  -2.272  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.116  -0.235  -3.108  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.902   0.725  -3.419  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.266  -0.219  -3.650  1.00  0.00           C  
HETATM   14  S1  UNL     1       2.248  -1.530  -2.943  1.00  0.00           S  
HETATM   15  C9  UNL     1       2.623  -1.265  -1.214  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.958  -1.630  -0.126  1.00  0.00           N  
HETATM   17  N4  UNL     1       2.600  -1.223   0.933  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.755  -0.552   0.575  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.681   0.023   1.527  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.834   0.681   1.265  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.649   1.197   2.287  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.282   1.039   3.587  1.00  0.00           C  
HETATM   23  N5  UNL     1       5.133   0.384   3.864  1.00  0.00           N  
HETATM   24  C15 UNL     1       4.355  -0.109   2.885  1.00  0.00           C  
HETATM   25  N6  UNL     1       3.735  -0.598  -0.759  1.00  0.00           N  
HETATM   26  C16 UNL     1       4.747  -0.021  -1.644  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.624  -0.954  -0.770  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.914  -0.898  -0.269  1.00  0.00           C  
HETATM   29  H1  UNL     1      -8.914   1.300   2.144  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.344   2.107   2.029  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.514   0.725   3.159  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.394   1.692   1.825  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.105   1.493   0.847  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.581  -1.987  -2.026  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.046  -2.054  -2.031  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.265  -0.279  -4.750  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.731   0.757  -3.355  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.141   0.815   0.250  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.549   1.707   2.027  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.910   1.439   4.395  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.460  -0.615   3.213  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.392  -0.187  -2.704  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.767   1.076  -1.517  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.732  -0.511  -1.529  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.452  -1.727  -1.512  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.710  -1.554  -0.567  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   34
CONECT   10   11   35
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15
CONECT   15   16   16   25
CONECT   16   17
CONECT   17   18   18
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   24
CONECT   24   41
CONECT   25   26
CONECT   26   42   43   44
CONECT   27   28   28   45
CONECT   28   46
END

HMDB0032389
     RDKit          3D
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.8016    1.1120    2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4633    0.1593    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867    0.0774    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.9291    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.8441    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.1315   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.1965   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.7149   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -1.2476   -1.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.2722   -2.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.2354   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    0.7250   -3.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.2186   -3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -1.5299   -2.9427 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2654   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6295   -0.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.2231    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.5516    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    0.0229    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6806    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    1.1970    2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    1.0393    3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.3838    3.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548   -0.1093    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -0.5977   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -0.0210   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -0.9542   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.8977   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142    1.2999    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    2.1070    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136    0.7253    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.6917    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.4928    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.9874   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -2.0544   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.2787   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    0.7568   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.8152    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.7072    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100    1.4388    4.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.6154    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.1867   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.0764   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -0.5109   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.7273   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -1.5544   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 25 15  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl acrylic acid-divinylbenzene, completely hydrolyzed, copolymer	Generator
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanehydrazonate	HMDB
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulphanyl}ethanehydrazonate	HMDB
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulphanyl}ethanehydrazonic acid	HMDB
Methyl acrylic acid-DVB(2%), copolymer, aminolyzed with dmapa	HMDB

Chemical Formula

C₁₈H₁₈N₆O₃S

Average Molecular Weight

398.439

Monoisotopic Molecular Weight

398.116109162

IUPAC Name

4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

Traditional Name

4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide

CAS Registry Number

128903-15-1

SMILES

COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1

InChI Identifier

InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)

InChI Key

VZAIFVKTKJTLKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridyltriazoles

Direct Parent

Pyridyl-1,2,4-triazoles

Alternative Parents

Substituents

Pyridyl-1,2,4-triazole
Benzoic acid or derivatives
Phenoxy compound
Aryl thioether
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Triazole
1,2,4-triazole
Carboxylic acid hydrazide
Thioether
Ether
Carboxylic acid derivative
Sulfenyl compound
Azacycle
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB32389)
Extracellular (HMDB: HMDB32389)

Source

Endogenous

Endogenous (HMDB: HMDB32389)

Exogenous

Food

Food (HMDB: HMDB32389)

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
Water Solubility	0.084 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.36 m³·mol⁻¹	ChemAxon
Polarizability	40.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.775	31661259
DarkChem	[M-H]-	191.51	31661259
DeepCCS	[M+H]+	188.136	30932474
DeepCCS	[M-H]-	185.778	30932474
DeepCCS	[M-2H]-	219.973	30932474
DeepCCS	[M+Na]+	195.201	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.5	32859911
AllCCS	[M+NH4]+	196.5	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer	COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1	4359.9	Standard polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer	COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1	3540.5	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer	COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1	4062.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TMS,isomer #1	COC1=CC=C(C(=O)N(NC(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)C=C1	3781.0	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TMS,isomer #1	COC1=CC=C(C(=O)N(NC(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)C=C1	3154.5	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TMS,isomer #2	COC1=CC=C(C(=O)NN(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)C=C1	3825.3	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TMS,isomer #2	COC1=CC=C(C(=O)NN(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)C=C1	3286.9	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,2TMS,isomer #1	COC1=CC=C(C(=O)N(N(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3587.1	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,2TMS,isomer #1	COC1=CC=C(C(=O)N(N(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3186.9	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(NC(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)C=C1	4006.6	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TBDMS,isomer #1	COC1=CC=C(C(=O)N(NC(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)C=C1	3331.6	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TBDMS,isomer #2	COC1=CC=C(C(=O)NN(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)C=C1	4043.8	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,1TBDMS,isomer #2	COC1=CC=C(C(=O)NN(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)C=C1	3458.6	Standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,2TBDMS,isomer #1	COC1=CC=C(C(=O)N(N(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4043.2	Semi standard non polar	33892256
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer,2TBDMS,isomer #1	COC1=CC=C(C(=O)N(N(C(=O)CSC2=NN=C(C3=CC=CN=C3)N2C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3536.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n3-1911000000-bc145e7d8c0668af51a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 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 - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 10V, Positive-QTOF	splash10-0002-0249000000-143526f44a8463c96214	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 20V, Positive-QTOF	splash10-014i-0966000000-d1f7a2b6d7e33107625e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 40V, Positive-QTOF	splash10-014r-2930000000-b115d6e865685a11217d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 10V, Negative-QTOF	splash10-000y-0936000000-583a0a580ae758848309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 20V, Negative-QTOF	splash10-0297-0901000000-408bc319247101850823	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 40V, Negative-QTOF	splash10-0bw9-3952000000-457b8ba4faef51275e65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 10V, Negative-QTOF	splash10-0002-0119000000-511aafcb538198fc54f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 20V, Negative-QTOF	splash10-0a4i-1920000000-9b6396192279d0427819	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 40V, Negative-QTOF	splash10-0536-9871000000-f2599dfa6bda4626ac7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 10V, Positive-QTOF	splash10-0002-0219000000-0c7b77887c1e182123c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 20V, Positive-QTOF	splash10-052b-0796000000-d5df5739605a67ea1835	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 40V, Positive-QTOF	splash10-0a4i-1910000000-86f2bf09eeb66dfc6f72	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009811

KNApSAcK ID

Not Available

Chemspider ID

977083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1151711

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer (HMDB0032389)

MOL for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

3D MOL for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

3D SDF for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

3D-SDF for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

PDB for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

3D PDB for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

SMILES for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

INCHI for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

Structure for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

3D Structure for HMDB0032389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra