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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:00:03 UTC

Update Date

2021-09-26 23:03:44 UTC

HMDB ID

HMDB0251630

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(4,6-Dichlorotriazinyl)aminofluorescein

Description

5-(4,6-Dichlorotriazinyl)aminofluorescein, also known as DTAF, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review a significant number of articles have been published on 5-(4,6-Dichlorotriazinyl)aminofluorescein. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(4,6-dichlorotriazinyl)aminofluorescein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(4,6-Dichlorotriazinyl)aminofluorescein 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

  Mrv1652309112111002D          

 34 39  0  0  0  0            999 V2000
    4.5396    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -1.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -2.7263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7245   -1.8439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.2405    0.0000 O   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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0251630
     RDKit          3D
5-(4,6-Dichlorotriazinyl)aminofluorescein
 46 51  0  0  0  0  0  0  0  0999 V2000
    1.7710    1.9145   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.2352   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.1171   -1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.2813   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.8359   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.6368   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7147   -3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.9959   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -4.0939   -4.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.2258   -2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.1313   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3733   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.7062   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4888    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.5650    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.3408    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.8651    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.1379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    1.0436   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.1437    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -0.9643    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1627    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.6042    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.8909    2.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.1573    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -0.6110    3.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.0414    3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -0.4732    4.2534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    1.1229    2.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153    1.5658    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.9769    0.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.9202    1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.2033    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.4249   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -1.3879   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -3.3356   -3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -3.8804   -5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.4278   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    1.2063   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    3.0742    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    3.7235    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3748    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.4298    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.8072    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -1.7321    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6860    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  2  0
 34  2  1  0
 19  4  1  0
 34 20  1  0
 11  5  1  0
 19 13  1  0
 32 25  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 33 46  1  0
M  END

  Mrv1652309112111002D          

 34 39  0  0  0  0            999 V2000
    4.5396    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -1.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -2.7263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7245   -1.8439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.2405    0.0000 O   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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251630

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC(NC1=NC(Cl)=NC(Cl)=N1)=C3)C1=C(O2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H12Cl2N4O5/c24-20-27-21(25)29-22(28-20)26-10-1-4-14-13(7-10)19(32)34-23(14)15-5-2-11(30)8-17(15)33-18-9-12(31)3-6-16(18)23/h1-9,30-31H,(H,26,27,28,29)

> <INCHI_KEY>
HWQQCFPHXPNXHC-UHFFFAOYSA-N

> <FORMULA>
C23H12Cl2N4O5

> <MOLECULAR_WEIGHT>
495.27

> <EXACT_MASS>
494.0184749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
47.07968400168616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.698641512333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.317219911727491

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.717535444778036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2009535814395957

> <JCHEM_POLAR_SURFACE_AREA>
126.69000000000003

> <JCHEM_REFRACTIVITY>
127.11309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251630
     RDKit          3D
5-(4,6-Dichlorotriazinyl)aminofluorescein
 46 51  0  0  0  0  0  0  0  0999 V2000
    1.7710    1.9145   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.2352   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.1171   -1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.2813   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.8359   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.6368   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7147   -3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.9959   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -4.0939   -4.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.2258   -2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.1313   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3733   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.7062   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4888    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.5650    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.3408    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.8651    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.1379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    1.0436   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.1437    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -0.9643    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1627    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.6042    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.8909    2.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.1573    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -0.6110    3.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.0414    3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -0.4732    4.2534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    1.1229    2.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153    1.5658    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.9769    0.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.9202    1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.2033    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.4249   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -1.3879   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -3.3356   -3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -3.8804   -5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.4278   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    1.2063   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    3.0742    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    3.7235    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3748    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.4298    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.8072    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -1.7321    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6860    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  2  0
 34  2  1  0
 19  4  1  0
 34 20  1  0
 11  5  1  0
 19 13  1  0
 32 25  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 33 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.474   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.968   2.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.937   1.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.412  -0.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.919  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.949   0.449   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.456   0.129   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.931  -1.336   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.437  -1.657   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.913  -3.121   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.882  -4.266   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.376  -3.945   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.900  -2.480   0.000  0.00  0.00           N+0
HETATM   14 Cl   UNK     0       9.345  -5.089   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      14.419  -3.442   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       5.166  -1.279   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.166  -2.819   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.921  -0.373   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.397   1.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.024   2.498   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.119   3.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.746   5.151   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.277   5.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.182   4.065   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.555   2.658   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.904   6.718   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.587   3.583   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.960   2.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.865   0.931   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.239  -0.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.707  -0.637   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.198   0.609   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.429   2.016   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.730   0.449   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   10                                                            
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    3   20   29                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0251630
HETATM    1  O1  UNL     1       1.771   1.914  -2.080  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.856   1.235  -1.483  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.453   1.117  -1.811  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.134   0.281  -0.910  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.621  -0.836  -1.729  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.661  -1.637  -2.347  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.999  -2.715  -3.141  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.342  -2.996  -3.319  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.678  -4.094  -4.128  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.300  -2.226  -2.725  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.917  -1.131  -1.920  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.941  -0.373  -1.333  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.522   0.706  -0.540  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.537   1.489   0.065  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.225   2.565   0.859  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.227   3.341   1.458  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.888   2.865   1.052  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.883   2.138   0.488  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.239   1.044  -0.318  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.122  -0.144   0.061  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.190  -0.964   1.172  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.958  -1.163   1.880  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.201  -0.604   1.574  1.00  0.00           C  
HETATM   24  N1  UNL     1       3.330  -0.891   2.361  1.00  0.00           N  
HETATM   25  C19 UNL     1       4.531  -0.157   2.330  1.00  0.00           C  
HETATM   26  N2  UNL     1       5.510  -0.611   3.166  1.00  0.00           N  
HETATM   27  C20 UNL     1       6.675   0.041   3.204  1.00  0.00           C  
HETATM   28 CL1  UNL     1       7.992  -0.473   4.253  1.00  0.00          CL  
HETATM   29  N3  UNL     1       6.894   1.123   2.441  1.00  0.00           N  
HETATM   30  C21 UNL     1       5.915   1.566   1.614  1.00  0.00           C  
HETATM   31 CL2  UNL     1       6.264   2.977   0.649  1.00  0.00          CL  
HETATM   32  N4  UNL     1       4.757   0.920   1.573  1.00  0.00           N  
HETATM   33  C22 UNL     1       2.233   0.203   0.466  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.058   0.425  -0.284  1.00  0.00           C  
HETATM   35  H1  UNL     1       0.363  -1.388  -2.185  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.230  -3.336  -3.620  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.797  -3.880  -5.111  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.348  -2.428  -2.851  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.568   1.206  -0.121  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.186   3.074   1.282  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.640   3.723   1.684  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.817   2.375   0.640  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.132  -1.430   1.463  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.924  -1.807   2.762  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.229  -1.732   3.012  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.134   0.686   0.115  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6    6   11
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   20   21   21   34
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   33
CONECT   24   25   45
CONECT   25   26   26   32
CONECT   26   27
CONECT   27   28   29   29
CONECT   29   30
CONECT   30   31   32   32
CONECT   33   34   34   46
END

HMDB0251630
     RDKit          3D
5-(4,6-Dichlorotriazinyl)aminofluorescein
 46 51  0  0  0  0  0  0  0  0999 V2000
    1.7710    1.9145   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    1.2352   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.1171   -1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.2813   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.8359   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.6368   -2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7147   -3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.9959   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -4.0939   -4.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.2258   -2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.1313   -1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3733   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.7062   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4888    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.5650    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.3408    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.8651    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.1379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    1.0436   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -0.1437    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -0.9643    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1627    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -0.6042    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.8909    2.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -0.1573    2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -0.6110    3.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.0414    3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -0.4732    4.2534 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    1.1229    2.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153    1.5658    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    2.9769    0.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.9202    1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.2033    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.4249   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -1.3879   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -3.3356   -3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -3.8804   -5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.4278   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677    1.2063   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    3.0742    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    3.7235    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    2.3748    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.4298    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.8072    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -1.7321    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6860    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  2  0
 34  2  1  0
 19  4  1  0
 34 20  1  0
 11  5  1  0
 19 13  1  0
 32 25  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 33 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-((4,6-Dichloro-1,3,5-triazin-2-yl)amino)fluorescein	HMDB
5-((4,6-Dichloro-1,3,5-triazin-2-yl)amino)fluorescein, dihydrochloride	HMDB
5-((4,6-Dichloro-1,3,5-triazin-2-yl)amino)fluorescein, monohydrochloride	HMDB
DTAF	HMDB

Chemical Formula

C₂₃H₁₂Cl₂N₄O₅

Average Molecular Weight

495.27

Monoisotopic Molecular Weight

494.0184749

IUPAC Name

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

Traditional Name

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC(NC1=NC(Cl)=NC(Cl)=N1)=C3)C1=C(O2)C=C(O)C=C1

InChI Identifier

InChI=1S/C23H12Cl2N4O5/c24-20-27-21(25)29-22(28-20)26-10-1-4-14-13(7-10)19(32)34-23(14)15-5-2-11(30)8-17(15)33-18-9-12(31)3-6-16(18)23/h1-9,30-31H,(H,26,27,28,29)

InChI Key

HWQQCFPHXPNXHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Phthalide
Benzofuranone
Isobenzofuranone
Isocoumaran
Isobenzofuran
Amino-1,3,5-triazine
Chloro-s-triazine
Aminotriazine
Halo-s-triazine
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Benzenoid
Triazine
1,3,5-triazine
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Ether
Organonitrogen compound
Organic nitrogen compound
Amine
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.42	ALOGPS
logP	5.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.11 m³·mol⁻¹	ChemAxon
Polarizability	47.08 Å³	ChemAxon
Number of Rings	6	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]+	207.51	30932474
DeepCCS	[M-H]-	205.115	30932474
DeepCCS	[M-2H]-	237.999	30932474
DeepCCS	[M+Na]+	213.873	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4,6-Dichlorotriazinyl)aminofluorescein	OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC(NC1=NC(Cl)=NC(Cl)=N1)=C3)C1=C(O2)C=C(O)C=C1	6884.3	Standard polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein	OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC(NC1=NC(Cl)=NC(Cl)=N1)=C3)C1=C(O2)C=C(O)C=C1	4274.6	Standard non polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein	OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC(NC1=NC(Cl)=NC(Cl)=N1)=C3)C1=C(O2)C=C(O)C=C1	5041.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C)=CC=C21	4245.1	Semi standard non polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C)=CC=C21	4038.0	Standard non polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C)=CC=C21	4799.0	Standard polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4780.3	Semi standard non polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4517.5	Standard non polar	33892256
5-(4,6-Dichlorotriazinyl)aminofluorescein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C21OC(=O)C2=CC(N(C3=NC(Cl)=NC(Cl)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4892.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0190500000-f3d30e9c915622af6b0d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	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-(4,6-Dichlorotriazinyl)aminofluorescein 10V, Positive-QTOF	splash10-0002-0000900000-a09066070e1a5a100ace	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein 20V, Positive-QTOF	splash10-0002-0000900000-a09066070e1a5a100ace	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein 40V, Positive-QTOF	splash10-006t-0004900000-6f08b2fd81299a6e782e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein 10V, Negative-QTOF	splash10-0006-0000900000-496819b9d7abe1b5f8ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein 20V, Negative-QTOF	splash10-0006-0000900000-496819b9d7abe1b5f8ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(4,6-Dichlorotriazinyl)aminofluorescein 40V, Negative-QTOF	splash10-000f-2060900000-68d509b8eac87d37e7d3	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123934

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 5-(4,6-Dichlorotriazinyl)aminofluorescein (HMDB0251630)

MOL for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

3D MOL for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

3D SDF for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

3D-SDF for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

PDB for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

3D PDB for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

SMILES for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

INCHI for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

Structure for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

3D Structure for HMDB0251630 (5-(4,6-Dichlorotriazinyl)aminofluorescein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra