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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:26 UTC

Update Date

2021-09-26 23:00:40 UTC

HMDB ID

HMDB0249653

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxyamidotriazole

Description

Carboxyamidotriazole, also known as 4-CAI, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on Carboxyamidotriazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxyamidotriazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxyamidotriazole 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


  Mrv1652310201623052D          

 27 29  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 10 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END

HMDB0249653
     RDKit          3D
Carboxyamidotriazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9532    2.0925    0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0064    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.4094   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.5207    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.0534    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.3917    2.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.5865    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.4445    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8568    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.9893   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.4292   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6798   -2.9065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.3246   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.8555   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.7897   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.5579   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.0012    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -0.2605    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.0329   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -0.2648   -0.4092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.5928   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    0.8423   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.4524    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.4512    2.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -0.1093    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.4812    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.3513   -0.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.4264    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    2.5770    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.0384    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -2.2487    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.5462   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.3208    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -0.6881    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    0.8314   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.2918   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.0019    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.3942   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -0.9823   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  1  0
 26 27  1  0
 26  4  2  0
 25  9  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 25 37  1  0
 27 38  1  0
 27 39  1  0
M  END


  Mrv1652310201623052D          

 27 29  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 10 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249653

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

> <INCHI_KEY>
WNRZHQBJSXRYJK-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl3N5O2

> <MOLECULAR_WEIGHT>
424.67

> <EXACT_MASS>
423.0056577

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.188047897663125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.163045890666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.134454825820413

> <JCHEM_PKA_STRONGEST_BASIC>
0.6893164002186679

> <JCHEM_POLAR_SURFACE_AREA>
116.88999999999999

> <JCHEM_REFRACTIVITY>
115.58099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyamidotriazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249653
     RDKit          3D
Carboxyamidotriazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9532    2.0925    0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0064    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.4094   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.5207    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.0534    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.3917    2.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.5865    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.4445    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8568    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.9893   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.4292   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6798   -2.9065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.3246   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.8555   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.7897   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.5579   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.0012    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -0.2605    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.0329   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -0.2648   -0.4092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.5928   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    0.8423   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.4524    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.4512    2.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -0.1093    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.4812    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.3513   -0.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.4264    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    2.5770    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.0384    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -2.2487    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.5462   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.3208    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -0.6881    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    0.8314   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.2918   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.0019    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.3942   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -0.9823   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  1  0
 26 27  1  0
 26  4  2  0
 25  9  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 25 37  1  0
 27 38  1  0
 27 39  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -2.867  13.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.867  15.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.533  15.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.199  15.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.199  13.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.533  12.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.533  11.205   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.867  10.435   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.134  11.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.468  10.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.134   8.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.533   8.125   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.802   6.585   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.032   4.215   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.556   5.680   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.477   2.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.851   1.562   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       7.009   3.130   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.512   6.156   0.000  0.00  0.00           N+0
HETATM   26 Cl   UNK     0       1.134  12.745   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -1.533  17.365   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   10                                                            
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0249653
HETATM    1  N1  UNL     1       6.953   2.092   0.902  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.348   1.006   0.246  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.834   0.409  -0.743  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.046   0.521   0.751  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.419   1.053   1.843  1.00  0.00           N  
HETATM    6  N3  UNL     1       3.330   0.392   2.044  1.00  0.00           N  
HETATM    7  N4  UNL     1       3.202  -0.586   1.100  1.00  0.00           N  
HETATM    8  C3  UNL     1       2.071  -1.445   0.986  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.831  -0.857   0.469  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.388  -0.989  -0.808  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.805  -0.429  -1.236  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -1.289  -0.680  -2.907  1.00  0.00          CL  
HETATM   13  C7  UNL     1      -1.638   0.325  -0.349  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.832   0.856  -0.926  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.630   1.790  -1.834  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.215   0.558  -0.717  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.752  -0.001   0.427  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.127  -0.261   0.562  1.00  0.00           C  
HETATM   19  C12 UNL     1      -6.995   0.033  -0.460  1.00  0.00           C  
HETATM   20 CL2  UNL     1      -8.724  -0.265  -0.409  1.00  0.00          CL  
HETATM   21  C13 UNL     1      -6.478   0.593  -1.626  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.132   0.842  -1.741  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.174   0.452   0.934  1.00  0.00           C  
HETATM   24 CL3  UNL     1      -2.107   1.451   2.055  1.00  0.00          CL  
HETATM   25  C16 UNL     1       0.015  -0.109   1.352  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.277  -0.481   0.316  1.00  0.00           C  
HETATM   27  N5  UNL     1       4.580  -1.351  -0.801  1.00  0.00           N  
HETATM   28  H1  UNL     1       6.566   2.426   1.828  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.755   2.577   0.511  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.908  -2.038   1.911  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.339  -2.249   0.225  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.998  -1.546  -1.546  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.173  -0.321   1.276  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.536  -0.688   1.481  1.00  0.00           H  
HETATM   35  H8  UNL     1      -7.170   0.831  -2.443  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.806   1.292  -2.693  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.350  -0.002   2.389  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.604  -2.394  -0.634  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.771  -0.982  -1.736  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4
CONECT    4    5   26   26
CONECT    5    6    6
CONECT    6    7
CONECT    7    8   26
CONECT    8    9   30   31
CONECT    9   10   10   25
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   13   14   23
CONECT   14   15   15   16
CONECT   16   17   17   22
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   21
CONECT   21   22   22   35
CONECT   22   36
CONECT   23   24   25   25
CONECT   25   37
CONECT   26   27
CONECT   27   38   39
END

HMDB0249653
     RDKit          3D
Carboxyamidotriazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9532    2.0925    0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0064    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    0.4094   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.5207    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    1.0534    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.3917    2.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.5865    1.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.4445    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8568    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.9893   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.4292   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.6798   -2.9065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.3246   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.8555   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.7897   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.5579   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -0.0012    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -0.2605    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    0.0329   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7235   -0.2648   -0.4092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776    0.5928   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    0.8423   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.4524    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    1.4512    2.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -0.1093    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.4812    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.3513   -0.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.4264    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    2.5770    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -2.0384    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -2.2487    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.5462   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.3208    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -0.6881    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1705    0.8314   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.2918   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.0019    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.3942   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -0.9823   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  1  0
 26 27  1  0
 26  4  2  0
 25  9  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
 25 37  1  0
 27 38  1  0
 27 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-CAI	MeSH
Carboxyamido-triazole	MeSH

Chemical Formula

C₁₇H₁₂Cl₃N₅O₂

Average Molecular Weight

424.67

Monoisotopic Molecular Weight

423.0056577

IUPAC Name

5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

Traditional Name

carboxyamidotriazole

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1

InChI Identifier

InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)

InChI Key

WNRZHQBJSXRYJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
2-heteroaryl carboxamide
Benzoyl
Aryl ketone
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Vinylogous amide
Vinylogous halide
1,2,3-triazole
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Ketone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	4.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.58 m³·mol⁻¹	ChemAxon
Polarizability	39.19 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.025	30932474
DeepCCS	[M-H]-	193.667	30932474
DeepCCS	[M-2H]-	227.222	30932474
DeepCCS	[M+Na]+	202.45	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxyamidotriazole	NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	4720.1	Standard polar	33892256
Carboxyamidotriazole	NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3549.6	Standard non polar	33892256
Carboxyamidotriazole	NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3943.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboxyamidotriazole,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3472.2	Semi standard non polar	33892256
Carboxyamidotriazole,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3142.7	Standard non polar	33892256
Carboxyamidotriazole,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	5926.0	Standard polar	33892256
Carboxyamidotriazole,1TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3571.0	Semi standard non polar	33892256
Carboxyamidotriazole,1TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3218.3	Standard non polar	33892256
Carboxyamidotriazole,1TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	5885.5	Standard polar	33892256
Carboxyamidotriazole,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3525.9	Semi standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3197.0	Standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	5436.1	Standard polar	33892256
Carboxyamidotriazole,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	3500.5	Semi standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	3215.6	Standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	5568.8	Standard polar	33892256
Carboxyamidotriazole,2TMS,isomer #3	C[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C	3433.2	Semi standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #3	C[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C	3370.6	Standard non polar	33892256
Carboxyamidotriazole,2TMS,isomer #3	C[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C	5243.3	Standard polar	33892256
Carboxyamidotriazole,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3592.6	Semi standard non polar	33892256
Carboxyamidotriazole,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3235.5	Standard non polar	33892256
Carboxyamidotriazole,3TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	4991.9	Standard polar	33892256
Carboxyamidotriazole,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3431.1	Semi standard non polar	33892256
Carboxyamidotriazole,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3349.0	Standard non polar	33892256
Carboxyamidotriazole,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	4622.3	Standard polar	33892256
Carboxyamidotriazole,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	3538.6	Semi standard non polar	33892256
Carboxyamidotriazole,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	3358.4	Standard non polar	33892256
Carboxyamidotriazole,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C	4156.4	Standard polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3712.0	Semi standard non polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3306.2	Standard non polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	5822.1	Standard polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3765.0	Semi standard non polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3419.7	Standard non polar	33892256
Carboxyamidotriazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	5781.6	Standard polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3896.7	Semi standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3613.9	Standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	5308.7	Standard polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	3889.4	Semi standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	3575.4	Standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	5378.9	Standard polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3826.4	Semi standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3720.2	Standard non polar	33892256
Carboxyamidotriazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=C(C(N)=O)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1)[Si](C)(C)C(C)(C)C	5094.6	Standard polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	4114.0	Semi standard non polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	3846.4	Standard non polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=NN1CC1=CC(Cl)=C(C(=O)C2=CC=C(Cl)C=C2)C(Cl)=C1	4926.6	Standard polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3970.3	Semi standard non polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	3888.7	Standard non polar	33892256
Carboxyamidotriazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1	4640.4	Standard polar	33892256
Carboxyamidotriazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	4184.3	Semi standard non polar	33892256
Carboxyamidotriazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	4106.6	Standard non polar	33892256
Carboxyamidotriazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1)[Si](C)(C)C(C)(C)C	4297.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyamidotriazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002n-9623200000-6c0a53b814d2cc7a8b8b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyamidotriazole 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 - Carboxyamidotriazole 10V, Positive-QTOF	splash10-00di-0001900000-081b8b580bce96d80d7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 20V, Positive-QTOF	splash10-0c00-1115900000-e5b184880397a40c34c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 40V, Positive-QTOF	splash10-00dm-8975000000-f10db453dea3197ba1d2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 10V, Negative-QTOF	splash10-00di-1001900000-74fd7ae2feafc1e03343	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 20V, Negative-QTOF	splash10-00di-7206900000-e3a1aef2d7c8b5a12650	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 40V, Negative-QTOF	splash10-0059-9316000000-4a555d7679516a2fab65	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 10V, Positive-QTOF	splash10-00di-0000900000-9d94d0b2d0243a238817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 20V, Positive-QTOF	splash10-0002-0090500000-10023d6749f02f04fd05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 40V, Positive-QTOF	splash10-01pt-0988000000-3b28d8afa10f26041c73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 10V, Negative-QTOF	splash10-00di-0000900000-5038b8d48bf21a7c128b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 20V, Negative-QTOF	splash10-00di-1009600000-5379f024a88cd73be4c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyamidotriazole 40V, Negative-QTOF	splash10-001i-9065000000-d89c4d855e9930721394	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

DB11960

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carboxyamidotriazole

METLIN ID

Not Available

PubChem Compound

108144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Carboxyamidotriazole (HMDB0249653)

MOL for HMDB0249653 (Carboxyamidotriazole)

3D MOL for HMDB0249653 (Carboxyamidotriazole)

3D SDF for HMDB0249653 (Carboxyamidotriazole)

3D-SDF for HMDB0249653 (Carboxyamidotriazole)

PDB for HMDB0249653 (Carboxyamidotriazole)

3D PDB for HMDB0249653 (Carboxyamidotriazole)

SMILES for HMDB0249653 (Carboxyamidotriazole)

INCHI for HMDB0249653 (Carboxyamidotriazole)

Structure for HMDB0249653 (Carboxyamidotriazole)

3D Structure for HMDB0249653 (Carboxyamidotriazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra