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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:35 UTC

Update Date

2021-09-26 22:54:22 UTC

HMDB ID

HMDB0245738

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid

Description

3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid, also known as 2,2'-azino-di-(3-ethylbenzothiazoline)-(6)-sulfonic acid, ammonium salt or ABTS, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 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

  Mrv1652309112100472D          

 32 35  0  0  0  0            999 V2000
   -2.1139    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0245738
     RDKit          3D
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-b...
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2305   -3.1890    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -2.6309    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.2126    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.2712    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.3782    1.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7235    1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.9500    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    2.3752    1.4772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.9300    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.5555    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    1.9224   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.7182   -0.1874 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.1654    3.6002    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9623    1.6578   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    3.6592   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    0.6718   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.0532   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.6948    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.2132    0.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.1290   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.9966   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1791    0.4734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.4999   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    1.0371   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.2165   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    0.8636   -1.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2781   -0.0167   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    2.2394   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    1.0594    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -1.1277   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.6753   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.8368    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -4.1924    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -2.5615    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -3.4180    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -2.7425    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -3.2242   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425    3.5143    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    3.4469   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8991    0.1742   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -0.9209   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.6193    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -1.7556   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.0961   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -1.3170   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.5685   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    2.1111   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    1.1693    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -1.7867   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.7610   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  1  0
 32 23  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
M  END

  Mrv1652309112100472D          

 32 35  0  0  0  0            999 V2000
   -2.1139    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245738

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(SC2=C1C=CC(=C2)S(O)(=O)=O)=NN=C1SC2=C(C=CC(=C2)S(O)(=O)=O)N1CC

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)

> <INCHI_KEY>
ZTOJFFHGPLIVKC-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O6S4

> <MOLECULAR_WEIGHT>
514.6

> <EXACT_MASS>
514.010919012

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11479823176251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-[2-(3-ethyl-6-sulfo-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.166419058666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9239475642355783

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.525819885624192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2095322667827055

> <JCHEM_POLAR_SURFACE_AREA>
139.93999999999997

> <JCHEM_REFRACTIVITY>
127.14099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-[2-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-1,3-benzothiazole-6-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245738
     RDKit          3D
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-b...
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2305   -3.1890    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -2.6309    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.2126    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.2712    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.3782    1.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7235    1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.9500    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    2.3752    1.4772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.9300    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.5555    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    1.9224   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.7182   -0.1874 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.1654    3.6002    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9623    1.6578   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    3.6592   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    0.6718   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.0532   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.6948    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.2132    0.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.1290   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.9966   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1791    0.4734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.4999   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    1.0371   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.2165   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    0.8636   -1.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2781   -0.0167   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    2.2394   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    1.0594    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -1.1277   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.6753   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.8368    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -4.1924    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -2.5615    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -3.4180    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -2.7425    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -3.2242   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425    3.5143    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    3.4469   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8991    0.1742   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -0.9209   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.6193    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -1.7556   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.0961   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -1.3170   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.5685   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    2.1111   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    1.1693    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -1.7867   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.7610   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  1  0
 32 23  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  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      -3.946   0.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.452   0.074   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.928  -1.391   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.393  -1.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.393  -3.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.727  -4.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.060  -3.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.060  -1.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.727  -1.097   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0     -11.394  -4.177   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0     -12.728  -4.947   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -10.624  -5.510   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -12.164  -2.843   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -5.928  -3.882   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.483  -2.637   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       5.198   0.237   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       6.531   1.007   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.968  -1.097   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.428   1.571   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    5   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   19   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0245738
HETATM    1  C1  UNL     1       2.230  -3.189   1.880  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.973  -2.631   0.524  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.424  -1.213   0.410  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.536  -0.271   0.723  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.303  -0.378   1.128  1.00  0.00           N  
HETATM    6  N3  UNL     1      -0.458   0.723   1.403  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.700   0.950   1.096  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.605   2.375   1.477  1.00  0.00           S  
HETATM    9  C5  UNL     1      -4.081   1.930   0.752  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.340   2.556   0.620  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.369   1.922  -0.045  1.00  0.00           C  
HETATM   12  S2  UNL     1      -7.898   2.718  -0.187  1.00  0.00           S  
HETATM   13  O1  UNL     1      -8.165   3.600   1.021  1.00  0.00           O  
HETATM   14  O2  UNL     1      -8.962   1.658  -0.324  1.00  0.00           O  
HETATM   15  O3  UNL     1      -7.965   3.659  -1.596  1.00  0.00           O  
HETATM   16  C8  UNL     1      -6.082   0.672  -0.554  1.00  0.00           C  
HETATM   17  C9  UNL     1      -4.866   0.053  -0.433  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.804   0.695   0.247  1.00  0.00           C  
HETATM   19  N4  UNL     1      -2.585   0.213   0.434  1.00  0.00           N  
HETATM   20  C11 UNL     1      -2.142  -1.129  -0.064  1.00  0.00           C  
HETATM   21  C12 UNL     1      -1.527  -0.997  -1.433  1.00  0.00           C  
HETATM   22  S3  UNL     1       2.388   1.179   0.473  1.00  0.00           S  
HETATM   23  C13 UNL     1       3.886   0.500  -0.036  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.118   1.037  -0.431  1.00  0.00           C  
HETATM   25  C15 UNL     1       6.163   0.217  -0.794  1.00  0.00           C  
HETATM   26  S4  UNL     1       7.708   0.864  -1.290  1.00  0.00           S  
HETATM   27  O4  UNL     1       8.278  -0.017  -2.345  1.00  0.00           O  
HETATM   28  O5  UNL     1       7.518   2.239  -1.900  1.00  0.00           O  
HETATM   29  O6  UNL     1       8.743   1.059   0.018  1.00  0.00           O  
HETATM   30  C16 UNL     1       5.892  -1.128  -0.734  1.00  0.00           C  
HETATM   31  C17 UNL     1       4.692  -1.675  -0.349  1.00  0.00           C  
HETATM   32  C18 UNL     1       3.619  -0.837   0.023  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.733  -4.192   1.806  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.870  -2.562   2.523  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.245  -3.418   2.377  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.932  -2.742   0.247  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.571  -3.224  -0.225  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.442   3.514   1.051  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.173   3.447  -2.145  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.899   0.174  -1.079  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.773  -0.921  -0.875  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.502  -1.619   0.649  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.063  -1.756  -0.157  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.346   0.096  -1.607  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.232  -1.317  -2.205  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.580  -1.569  -1.499  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.194   2.111  -0.433  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.215   1.169   0.852  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.727  -1.787  -1.024  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.602  -2.761  -0.343  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   32
CONECT    4    5    5   22
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   19
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   38
CONECT   11   12   16   16
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19
CONECT   19   20
CONECT   20   21   42   43
CONECT   21   44   45   46
CONECT   22   23
CONECT   23   24   24   32
CONECT   24   25   47
CONECT   25   26   30   30
CONECT   26   27   27   28   28
CONECT   26   29
CONECT   29   48
CONECT   30   31   49
CONECT   31   32   32   50
END

HMDB0245738
     RDKit          3D
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-b...
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2305   -3.1890    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -2.6309    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.2126    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.2712    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.3782    1.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.7235    1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.9500    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    2.3752    1.4772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808    1.9300    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    2.5555    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    1.9224   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.7182   -0.1874 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.1654    3.6002    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9623    1.6578   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    3.6592   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    0.6718   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    0.0532   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.6948    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.2132    0.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.1290   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.9966   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.1791    0.4734 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.4999   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    1.0371   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    0.2165   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    0.8636   -1.2903 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.2781   -0.0167   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    2.2394   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    1.0594    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -1.1277   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -1.6753   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.8368    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -4.1924    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -2.5615    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -3.4180    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -2.7425    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -3.2242   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425    3.5143    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    3.4469   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8991    0.1742   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -0.9209   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.6193    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -1.7556   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.0961   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -1.3170   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.5685   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    2.1111   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    1.1693    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -1.7867   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.7610   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  1  0
 32 23  1  0
 18  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 29 48  1  0
 30 49  1  0
 31 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ethyl-2-[(3-ethyl-6-sulfO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate	Generator
3-Ethyl-2-[(3-ethyl-6-sulphO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulphonate	Generator
3-Ethyl-2-[(3-ethyl-6-sulphO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulphonic acid	Generator
2,2'-Azino-di-(3-ethylbenzothiazoline)-(6)-sulfonic acid, ammonium salt	HMDB
2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid	HMDB
2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid, diammonium salt	HMDB
2,2'-Azinobis(3-ethylbenzothiazoline)-6-sulfonic acid	HMDB
2,2'-Azinobis(3-ethylbenzothiazoline-6-sulfonic acid)	HMDB
ABTS	HMDB
Diammonium-2,2'-azinobis(3-ethylbenzothiazoline-6-sulfonate)	HMDB
(2E)-3-Ethyl-2-[(e)-(3-ethyl-6-sulfO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate	HMDB
(2E)-3-Ethyl-2-[(e)-(3-ethyl-6-sulphO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulphonate	HMDB
(2E)-3-Ethyl-2-[(e)-(3-ethyl-6-sulphO-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulphonic acid	HMDB

Chemical Formula

C₁₈H₁₈N₄O₆S₄

Average Molecular Weight

514.6

Monoisotopic Molecular Weight

514.010919012

IUPAC Name

3-ethyl-2-[2-(3-ethyl-6-sulfo-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid

Traditional Name

3-ethyl-2-[2-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazin-1-ylidene]-1,3-benzothiazole-6-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCN1C(SC2=C1C=CC(=C2)S(O)(=O)=O)=NN=C1SC2=C(C=CC(=C2)S(O)(=O)=O)N1CC

InChI Identifier

InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)

InChI Key

ZTOJFFHGPLIVKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
1,3-benzothiazole
1-sulfo,2-unsubstituted aromatic compound
Benzenoid
Azole
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Thiazole
Sulfonyl
Organosulfonic acid
Azacycle
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	0.45	ALOGPS
logP	3.17	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.14 m³·mol⁻¹	ChemAxon
Polarizability	51.11 Å³	ChemAxon
Number of Rings	4	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]+	191.598	30932474
DeepCCS	[M-H]-	189.203	30932474
DeepCCS	[M-2H]-	222.086	30932474
DeepCCS	[M+Na]+	197.511	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	206.0	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid	CCN1C(SC2=C1C=CC(=C2)S(O)(=O)=O)=NN=C1SC2=C(C=CC(=C2)S(O)(=O)=O)N1CC	3292.6	Standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid	CCN1C(SC2=C1C=CC(=C2)S(O)(=O)=O)=NN=C1SC2=C(C=CC(=C2)S(O)(=O)=O)N1CC	4752.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	4813.6	Semi standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	4147.6	Standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	6691.5	Standard polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C21	4562.3	Semi standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C21	4262.9	Standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C21	6158.5	Standard polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	5004.3	Semi standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	4383.0	Standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,1TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O)=CC=C21	6573.0	Standard polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C21	4902.4	Semi standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C21	4757.7	Standard non polar	33892256
3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid,2TBDMS,isomer #1	CCN1C(=NN=C2SC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3N2CC)SC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C21	6009.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 10V, Positive-QTOF	splash10-014i-0000190000-4a3da26fe2f891939b1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 20V, Positive-QTOF	splash10-066r-0090280000-0e6d7b6e826acd54ab42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 40V, Positive-QTOF	splash10-01u0-0490100000-7d0046bbab32287e1706	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 10V, Negative-QTOF	splash10-08gi-0010970000-c3a09d419c835e48fa09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 20V, Negative-QTOF	splash10-0f6x-0080910000-2415a49d786eb50e6e69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid 40V, Negative-QTOF	splash10-0fbc-0190200000-a407750f6412e58e0013	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

32826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

35688

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 3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid (HMDB0245738)

MOL for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

3D MOL for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

3D SDF for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

3D-SDF for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

PDB for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

3D PDB for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

SMILES for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

INCHI for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

Structure for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

3D Structure for HMDB0245738 (3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra