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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:39:58 UTC

Update Date

2021-09-26 22:55:51 UTC

HMDB ID

HMDB0246648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-

Description

Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-, also known as 2',7'-dichlorodihydrofluorescein diacetate or DCDHF-da, 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 very few articles have been published on Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9h-xanthen-9-yl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 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


  Mrv1652309112101402D          

 33 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
M  END

HMDB0246648
     RDKit          3D
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.8074    2.9695    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.2757    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    2.2715   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    1.6054    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.9700    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.6655    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    1.0216    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.2794   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.9583    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.3262    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.2082    0.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.9111   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.1700    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -2.0674    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -3.1799    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -4.4321    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -4.5248    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -3.4065   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -3.6506   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.8103   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -4.9784   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.0153   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.4782   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.3123   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -0.2828   -1.2891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.6123   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    2.3999   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    3.2148   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    4.0513   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    3.2467   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    2.1064    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.2960    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7889    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    2.6694    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    4.0625    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.6781    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.6907    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.9786   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.0576   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0836    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -3.1314    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -5.3324    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.5063    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.5908   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.4964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    4.9779   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    3.4779   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    4.3384   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    3.1228    0.4567 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 18 13  1  0
 32 22  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
M  END


  Mrv1652309112101402D          

 33 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246648

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(Cl)C=C2C(C3=CC(Cl)=C(OC(C)=O)C=C3OC2=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30)

> <INCHI_KEY>
PXEZTIWVRVSYOK-UHFFFAOYSA-N

> <FORMULA>
C24H16Cl2O7

> <MOLECULAR_WEIGHT>
487.29

> <EXACT_MASS>
486.0273083

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53169440028592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.093098488333332

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.886384901988914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.716239248778805

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
119.7522

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246648
     RDKit          3D
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.8074    2.9695    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.2757    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    2.2715   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    1.6054    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.9700    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.6655    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    1.0216    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.2794   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.9583    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.3262    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.2082    0.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.9111   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.1700    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -2.0674    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -3.1799    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -4.4321    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -4.5248    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -3.4065   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -3.6506   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.8103   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -4.9784   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.0153   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.4782   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.3123   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -0.2828   -1.2891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.6123   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    2.3999   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    3.2148   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    4.0513   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    3.2467   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    2.1064    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.2960    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7889    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    2.6694    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    4.0625    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.6781    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.6907    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.9786   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.0576   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0836    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -3.1314    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -5.3324    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.5063    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.5908   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.4964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    4.9779   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    3.4779   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    4.3384   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    3.1228    0.4567 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 18 13  1  0
 32 22  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      12.003  -2.310   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.241  -2.016   0.000  0.00  0.00           O+0
HETATM   33 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17    5                                                       
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   12                                                            
CONECT   24    9   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    6                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0246648
HETATM    1  C1  UNL     1       6.807   2.970   0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.556   2.276   0.434  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.185   2.271  -0.766  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.747   1.605   1.349  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.579   0.970   0.895  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.396   1.665   0.890  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.226   1.022   0.432  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.232  -0.279  -0.010  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.432  -0.958   0.004  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.578  -0.326   0.453  1.00  0.00           C  
HETATM   11 CL1  UNL     1       5.091  -1.208   0.461  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -0.010  -0.911  -0.488  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.306  -2.170   0.243  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.851  -2.067   1.529  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.160  -3.180   2.282  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.929  -4.432   1.758  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.396  -4.525   0.498  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.070  -3.407  -0.295  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.491  -3.651  -1.606  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.892  -2.810  -2.423  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.612  -4.978  -2.041  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.180   0.015  -0.398  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.418  -0.478  -0.814  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.545   0.312  -0.771  1.00  0.00           C  
HETATM   25 CL2  UNL     1      -5.118  -0.283  -1.289  1.00  0.00          CL  
HETATM   26  C20 UNL     1      -3.495   1.612  -0.318  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.663   2.400  -0.284  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.018   3.215  -1.338  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.266   4.051  -1.293  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.270   3.247  -2.352  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.280   2.106   0.095  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.125   1.296   0.050  1.00  0.00           C  
HETATM   33  O7  UNL     1       0.075   1.789   0.461  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.122   2.669   1.861  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.728   4.063   0.826  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.586   2.678   0.100  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.345   2.691   1.229  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.433  -1.979  -0.339  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.116  -1.058  -1.586  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.025  -1.084   1.926  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.582  -3.131   3.277  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.171  -5.332   2.345  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.220  -5.506   0.098  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.223  -5.591  -1.483  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.479  -1.496  -1.174  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.057   4.978  -0.707  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.021   3.478  -0.725  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.592   4.338  -2.303  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.204   3.123   0.457  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   37
CONECT    7    8    8   33
CONECT    8    9   12
CONECT    9   10   10   38
CONECT   10   11
CONECT   12   13   22   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   44
CONECT   22   23   23   32
CONECT   23   24   45
CONECT   24   25   26   26
CONECT   26   27   31
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   46   47   48
CONECT   31   32   32   49
CONECT   32   33
END

HMDB0246648
     RDKit          3D
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-
 49 52  0  0  0  0  0  0  0  0999 V2000
    6.8074    2.9695    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.2757    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    2.2715   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    1.6054    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.9700    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.6655    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    1.0216    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.2794   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.9583    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.3262    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907   -1.2082    0.4612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.9111   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.1700    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -2.0674    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -3.1799    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -4.4321    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -4.5248    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -3.4065   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -3.6506   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.8103   -2.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -4.9784   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    0.0153   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.4782   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.3123   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -0.2828   -1.2891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    1.6123   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    2.3999   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    3.2148   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    4.0513   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    3.2467   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    2.1064    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.2960    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7889    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    2.6694    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    4.0625    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.6781    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    2.6907    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.9786   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.0576   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0836    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -3.1314    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -5.3324    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.5063    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -5.5908   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.4964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    4.9779   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    3.4779   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    4.3384   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    3.1228    0.4567 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 18 13  1  0
 32 22  1  0
 33  7  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',7'-Dichlorodihydrofluorescein diacetate	HMDB
DCDHF-DA	HMDB
H2dCFDA	HMDB

Chemical Formula

C₂₄H₁₆Cl₂O₇

Average Molecular Weight

487.29

Monoisotopic Molecular Weight

486.0273083

IUPAC Name

2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid

Traditional Name

2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(Cl)C=C2C(C3=CC(Cl)=C(OC(C)=O)C=C3OC2=C1)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30)

InChI Key

PXEZTIWVRVSYOK-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
Benzoic acid or derivatives
Benzoic acid
Tricarboxylic acid or derivatives
Benzoyl
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxide
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)

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	5.3	ALOGPS
logP	5.09	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.75 m³·mol⁻¹	ChemAxon
Polarizability	47.53 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.053	30932474
DeepCCS	[M-H]-	205.695	30932474
DeepCCS	[M-2H]-	238.665	30932474
DeepCCS	[M+Na]+	214.146	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	208.3	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-	CC(=O)OC1=C(Cl)C=C2C(C3=CC(Cl)=C(OC(C)=O)C=C3OC2=C1)C1=CC=CC=C1C(O)=O	5282.2	Standard polar	33892256
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-	CC(=O)OC1=C(Cl)C=C2C(C3=CC(Cl)=C(OC(C)=O)C=C3OC2=C1)C1=CC=CC=C1C(O)=O	3374.0	Standard non polar	33892256
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-	CC(=O)OC1=C(Cl)C=C2C(C3=CC(Cl)=C(OC(C)=O)C=C3OC2=C1)C1=CC=CC=C1C(O)=O	3657.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4001900000-cf5e6bfd065b207ac40b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 10V, Positive-QTOF	splash10-00kr-0000900000-78cf683b6d8ae0ed68e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 20V, Positive-QTOF	splash10-016r-0000900000-7f9b780b7e721a000ac0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 40V, Positive-QTOF	splash10-0udi-0000900000-dd49bea1cdfde72f8c30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 10V, Negative-QTOF	splash10-0002-0009300000-799c0ccb2cd879c3c3f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 20V, Negative-QTOF	splash10-0002-0009300000-2b298a329899e306a5e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- 40V, Negative-QTOF	splash10-006t-0009200000-4247aad24bd24b8f5796	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

70118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77718

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 Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- (HMDB0246648)

MOL for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

3D MOL for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

3D SDF for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

3D-SDF for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

PDB for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

3D PDB for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

SMILES for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

INCHI for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

Structure for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

3D Structure for HMDB0246648 (Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra