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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:35 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041339

Secondary Accession Numbers

HMDB41339

Metabolite Identification

Common Name

5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole

Description

5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole.

Structure

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

  Mrv0541 05061312352D          

 25 27  0  0  0  0            999 V2000
   -1.5926   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0041339
     RDKit          3D
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.3697    2.7552    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    2.7115   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    3.7862    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0999   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.4107   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.2834   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.0394    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.0678    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.1648   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.2643   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -0.3850   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.4753   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.4453    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -0.5779    1.0587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.3267    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2323    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.1069    1.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.0921    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -2.3223    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.0236   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -2.2709    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.1579   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -3.3900   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.7838    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.2356   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    2.5366    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    2.0771   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    3.8349   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    3.9665    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    4.7414    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    3.6362    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    4.0363   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.2841   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    3.1932   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    2.1461   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3945   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -0.5722   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.3128    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.3513    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.3177    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -2.2530   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -3.0927    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.0445   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -2.9978   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -4.0400   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -2.9254    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6810    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.9696    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.2652   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25  5  1  0
 17  8  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

  Mrv0541 05061312352D          

 25 27  0  0  0  0            999 V2000
   -1.5926   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

> <INCHI_KEY>
UWSMKYBKUPAEJQ-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O

> <MOLECULAR_WEIGHT>
357.877

> <EXACT_MASS>
357.160790112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40407807531876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.4914000000000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200779487933646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0005816550111413

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
113.49129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041339
     RDKit          3D
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.3697    2.7552    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    2.7115   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    3.7862    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0999   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.4107   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.2834   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.0394    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.0678    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.1648   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.2643   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -0.3850   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.4753   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.4453    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -0.5779    1.0587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.3267    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2323    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.1069    1.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.0921    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -2.3223    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.0236   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -2.2709    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.1579   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -3.3900   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.7838    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.2356   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    2.5366    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    2.0771   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    3.8349   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    3.9665    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    4.7414    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    3.6362    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    4.0363   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.2841   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    3.1932   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    2.1461   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3945   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -0.5722   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.3128    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.3513    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.3177    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -2.2530   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -3.0927    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.0445   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -2.9978   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -4.0400   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -2.9254    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6810    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.9696    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.2652   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25  5  1  0
 17  8  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.973  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.869  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.537  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.973   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.869   4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.537   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.788  -0.770   0.000  0.00  0.00          Cl+0
HETATM   22  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       0.877   3.437   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9   12   14                                                       
CONECT   10   12   17                                                       
CONECT   11   13   16                                                       
CONECT   12    9   10   19                                                  
CONECT   13    7   11   21                                                  
CONECT   14    9   18   20                                                  
CONECT   15    8   16   22                                                  
CONECT   16   11   15   23                                                  
CONECT   17   10   18   24                                                  
CONECT   18   14   17   25                                                  
CONECT   19    1    2    3   12                                             
CONECT   20    4    5    6   14                                             
CONECT   21   13                                                            
CONECT   22   15   24                                                       
CONECT   23   16   24                                                       
CONECT   24   17   22   23                                                  
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0041339
HETATM    1  C1  UNL     1      -3.370   2.755   0.072  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.911   2.712  -0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.181   3.786   0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.850   3.100  -1.787  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.270   1.411  -0.171  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.094   1.283  -0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.671   0.039   0.104  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.104  -0.068   0.179  1.00  0.00           N  
HETATM    9  N2  UNL     1       2.780  -0.165  -0.979  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.064  -0.264  -0.696  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.164  -0.385  -1.558  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.408  -0.475  -1.003  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.545  -0.445   0.375  1.00  0.00           C  
HETATM   14 CL1  UNL     1       8.162  -0.578   1.059  1.00  0.00          CL  
HETATM   15  C12 UNL     1       5.448  -0.327   1.202  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.198  -0.232   0.678  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.934  -0.107   1.185  1.00  0.00           N  
HETATM   18  C14 UNL     1      -0.111  -1.092   0.103  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.501  -2.322   0.246  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.494  -1.024  -0.036  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.235  -2.271   0.006  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.717  -2.158  -0.222  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.680  -3.390  -0.832  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.146  -2.784   1.475  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.022   0.236  -0.170  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.554   2.537   1.129  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.949   2.077  -0.578  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.666   3.835  -0.101  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.159   3.967   0.128  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.741   4.741   0.231  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.183   3.636   1.547  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.368   4.036  -1.992  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.323   2.284  -2.375  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.765   3.193  -2.045  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.711   2.146  -0.025  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.996  -0.394  -2.621  1.00  0.00           H  
HETATM   37  H12 UNL     1       7.284  -0.572  -1.629  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.590  -0.313   2.263  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.505  -2.351   0.360  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.211  -1.318   0.254  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.881  -2.253  -1.327  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.167  -3.093   0.203  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.996  -4.045  -0.240  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.134  -2.998  -1.738  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.510  -4.040  -1.228  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.104  -2.925   1.696  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.785  -3.681   1.517  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.577  -1.970   2.101  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.101   0.265  -0.290  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    5
CONECT    3   29   30   31
CONECT    4   32   33   34
CONECT    5    6    6   25
CONECT    6    7   35
CONECT    7    8   18   18
CONECT    8    9   17
CONECT    9   10   10
CONECT   10   11   16
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   15   15
CONECT   15   16   38
CONECT   16   17   17
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   25   25
CONECT   21   22   23   24
CONECT   22   40   41   42
CONECT   23   43   44   45
CONECT   24   46   47   48
CONECT   25   49
END

HMDB0041339
     RDKit          3D
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.3697    2.7552    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    2.7115   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    3.7862    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0999   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.4107   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.2834   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.0394    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.0678    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.1648   -0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.2643   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -0.3850   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.4753   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.4453    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -0.5779    1.0587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.3267    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2323    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.1069    1.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.0921    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   -2.3223    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.0236   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -2.2709    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.1579   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -3.3900   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -2.7838    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.2356   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    2.5366    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    2.0771   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    3.8349   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    3.9665    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    4.7414    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    3.6362    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    4.0363   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.2841   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    3.1932   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    2.1461   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3945   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -0.5722   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.3128    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -2.3513    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.3177    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809   -2.2530   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -3.0927    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.0445   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -2.9978   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -4.0400   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -2.9254    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -3.6810    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.9696    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.2652   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25  5  1  0
 17  8  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol	HMDB
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol, 8ci	HMDB
2,4-Di-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol	HMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)phenol, 9ci	HMDB
2-(5-chloro-2H-Benzotriazol-2-yl)-4,6-di-tert-butylphenol	HMDB
2-(3',5'-Di-tert-butyl-2'-hydroxyphenyl)-5-chlorobenzotriazole	MeSH
DBHCB CPD	MeSH

Chemical Formula

C₂₀H₂₄ClN₃O

Average Molecular Weight

357.877

Monoisotopic Molecular Weight

357.160790112

IUPAC Name

2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol

Traditional Name

2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol

CAS Registry Number

3864-99-1

SMILES

CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

InChI Identifier

InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

InChI Key

UWSMKYBKUPAEJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,3-triazoles

Alternative Parents

Substituents

Phenyl-1,2,3-triazole
Benzotriazole
Phenylpropane
Phenol
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041339)
Cell membrane (HMDB: HMDB0041339)

Source

Exogenous

Exogenous (HMDB: HMDB0041339)

Food

Food (HMDB: HMDB0041339)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041339)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 - 154 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	6.27	ALOGPS
logP	6.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.49 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	189.21	30932474
DeepCCS	[M-H]-	186.852	30932474
DeepCCS	[M-2H]-	221.28	30932474
DeepCCS	[M+Na]+	196.359	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	182.5	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C	3543.5	Standard polar	33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C	2610.0	Standard non polar	33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C	2695.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole,1TMS,isomer #1	CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	2718.2	Semi standard non polar	33892256
5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole,1TBDMS,isomer #1	CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	2936.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized)	splash10-0006-3109000000-ab487716d3529c6d4a80	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole EI-B (Non-derivatized)	splash10-0006-3109000000-ab487716d3529c6d4a80	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-2029000000-1ccbba11c99fe5abd673	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (1 TMS) - 70eV, Positive	splash10-074i-6119500000-a71476dd95ec5c59d024	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 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 - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOF	splash10-0a4i-0009000000-e2c18f9d99fa40121732	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOF	splash10-0pb9-0129000000-24ea5f9836a506d71f05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOF	splash10-056r-3923000000-e0283c65550b6810bc5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOF	splash10-0a4i-0009000000-b947b21527cecadfe98e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOF	splash10-0a4i-0009000000-a41a6738d7b07e2eb408	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOF	splash10-0nor-0904000000-af1495cbbbef7a851940	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Positive-QTOF	splash10-0a4i-0009000000-2c14db8536d4dd6ef89a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Positive-QTOF	splash10-0a4i-0029000000-065f7c04d19577b98816	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Positive-QTOF	splash10-0udl-1393000000-321a27dafb4cd9f47d2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 10V, Negative-QTOF	splash10-0a4i-0009000000-0c17fcd05b65ae24043a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 20V, Negative-QTOF	splash10-0a4i-0009000000-0c17fcd05b65ae24043a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole 40V, Negative-QTOF	splash10-00di-0249000000-007a9a89173cd0011bf4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021262

KNApSAcK ID

Not Available

Chemspider ID

69879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77470

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1085641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole (HMDB0041339)

MOL for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

3D MOL for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

3D SDF for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

3D-SDF for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

PDB for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

3D PDB for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

SMILES for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

INCHI for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

Structure for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

3D Structure for HMDB0041339 (5-Chloro-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-2H-benzotriazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra