NP-MRD: Showing NP-Card for Glucotropaeolin (NP0049111)

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Record Information

Version

2.0

Created at

2022-03-17 21:07:18 UTC

Updated at

2022-03-17 21:07:18 UTC

NP-MRD ID

NP0049111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glucotropaeolin

Description

Glucotropaeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Isothiocyanates are being studied for their toxicity to cancer, which is more generally sensitive to toxins than healthy cells. Glucotropaeolin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin (benzylglucosinolate) is a glucosinolate found in cruciferous vegetables, particularly garden cress. Glucotropaeolin is found in Alliaria petiolata , Arabidopsis thaliana, Biscutella didyma, Boechera drummondii, Brassica napus, Brassica oleracea var. gongylodes , Cakile edentula, Capparis flexuosa, Capsella cordifolia, Cardamine cordifolia, Cardamine flexuosa, Cardamine hirsuta, Cardamine impatiens, Cardaria chalapensis, Carica cauliflora, Carica chilensis, Carica papaya, Carica pennata, Coronopus didymus, Cycliomorpha solmsii, Descurainia richardsonii, Diplotaxis erucoides , Diplotaxis virgata, Erophila verna, Farsetia clypeata, Garcinia mangostana , Jarilla chocola, Lepidium apetalum, Lepidium aucheri, Lepidium austrinum, Lepidium densiflorum, Lepidium graminifolium, Lepidium hyssopifolium, Lepidium lasiocarpum, Lepidium meyenii , Lepidium montanum, Lepidium perfoliatum, Lepidium pinnatifidum, Lepidium ruderale , Lepidium subulatum, Lepidium thurberi, Lepidium vesicarium, Lepidium virginicum , Lobularia maritima, Moricandia arvensis , Moringa peregrina , Nasturtium officinale , Phytolacca dioica, Pringlea antiscorbutica, Reboudia pinnata, Reseda lutea , Reseda media, Rhynchosinapis monensis, Salvadora persica , Selenia aurea, Sisymbrium orientale, Thelypodium brachycarpum, Thelypodium crispum, Thelypodium eucosmum, Thelypodium laciniatum, Thelypodium laxiflorum, Thelypodium milleflorum, Thelypodium rollinsii, Thelypodium stenopetalum, Thelypodium wrightii, Thlaspi arvense , Tovaria pendula, Tropaeolum boliviense, Tropaeolum cochabambae, Tropaeolum hjertingii, Tropaeolum longiflorum, Tropaeolum majus , Tropaeolum minus , Tropaeolum peregrinum, Tropaeolum seemannii, Tropaeolum tuberosum , Vasconcellea chilensis and Vasconcellea quercifolia. Upon enzymatic activity, it is transformed into benzyl isothiocyanate (BITC).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061310262D          

 26 27  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.8230    0.0000 O   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
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END


  Mrv0541 05061310262D          

 26 27  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.8230    0.0000 O   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
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+

> <INCHI_KEY>
QQGLQYQXUKHWPX-XNTDXEJSSA-N

> <FORMULA>
C14H19NO9S2

> <MOLECULAR_WEIGHT>
409.432

> <EXACT_MASS>
409.050122591

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43487480522797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.1860445042563748

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44714629331478

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5138637366522962

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40716680673097827

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
90.14699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.564   9.804   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104   7.136   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       4.001  13.090   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0       1.334   8.470   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    8   10                                                       
CONECT    7    9   16                                                       
CONECT    8    4    5    6                                                  
CONECT    9    7   11   23                                                  
CONECT   10    6   15   25                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   23   25                                                  
CONECT   15   10   24                                                       
CONECT   16    7                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    9   14                                                       
CONECT   24   15   26                                                       
CONECT   25   10   14                                                       
CONECT   26   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenethanimidate], 9ci	HMDB
Benzylglucosinolate	HMDB
Glucotropeolin	HMDB
Phenylmethyl glucosinolate	HMDB
Tropaeolin	HMDB
{[(e)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonate	Generator
{[(e)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene)amino]oxy}sulphonate	Generator
{[(e)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene)amino]oxy}sulphonic acid	Generator
Glucotropaeolin	MeSH
Glucotropeolin, potassium salt	MeSH

Chemical Formula

C₁₄H₁₉NO₉S₂

Average Mass

409.4320 Da

Monoisotopic Mass

409.05012 Da

IUPAC Name

{[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid

CAS Registry Number

499-26-3

SMILES

OCC1OC(S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+

InChI Key

QQGLQYQXUKHWPX-XNTDXEJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alliaria petiolata	Plant	KNApSAcK
Arabidopsis thaliana	Plant	KNApSAcK
Armoracia rusticana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Biscutella didyma	Plant	KNApSAcK
Boechera drummondii	Plant	KNApSAcK
Brassica napus	LOTUS Database	35616633
Brassica oleracea var. capitata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. gongylodes	Plant	KNApSAcK
Cakile edentula	Plant	KNApSAcK
Capparis flexuosa	Plant	KNApSAcK
Capsella cordifolia	Plant	KNApSAcK
Cardamine cordifolia	LOTUS Database	35616633
Cardamine flexuosa	Plant	KNApSAcK
Cardamine hirsuta	Plant	KNApSAcK
Cardamine impatiens	Plant	KNApSAcK
Cardaria chalapensis	Plant	KNApSAcK
Carica cauliflora	Plant	KNApSAcK
Carica chilensis	Plant	KNApSAcK
Carica papaya	LOTUS Database	35616633
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica pennata	Plant	KNApSAcK
Coronopus didymus	Plant	KNApSAcK
Cycliomorpha solmsii	-	KNApSAcK
Descurainia richardsonii	Plant	KNApSAcK
Diplotaxis erucoides	Plant	KNApSAcK
Diplotaxis virgata	Plant	KNApSAcK
Erophila verna	Plant	KNApSAcK
Farsetia clypeata	Plant	KNApSAcK
Garcinia mangostana	Plant	KNApSAcK
Jarilla chocola	Plant	KNApSAcK
Lepidium apetalum	Plant	KNApSAcK
Lepidium aucheri	LOTUS Database	35616633
Lepidium austrinum	Plant	KNApSAcK
Lepidium densiflorum	Plant	KNApSAcK
Lepidium graminifolium	Plant	KNApSAcK
Lepidium hyssopifolium	Plant	KNApSAcK
Lepidium lasiocarpum	Plant	KNApSAcK
Lepidium meyenii	Plant	KNApSAcK
Lepidium montanum	Plant	KNApSAcK
Lepidium perfoliatum	Plant	KNApSAcK
Lepidium pinnatifidum	Plant	KNApSAcK
Lepidium ruderale	Plant	KNApSAcK
Lepidium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lepidium subulatum	Plant	KNApSAcK
Lepidium thurberi	Plant	KNApSAcK
Lepidium vesicarium	Plant	KNApSAcK
Lepidium virginicum	Plant	KNApSAcK
Lobularia maritima	Plant	KNApSAcK
Moricandia arvensis	Plant	KNApSAcK
Moringa oleifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Moringa peregrina	Plant	KNApSAcK
Nasturtium officinale	Plant	KNApSAcK
Phytolacca dioica	Plant	KNApSAcK
Pringlea antiscorbutica	Plant	KNApSAcK
Raphanus sativus	FooDB	PHYTOHUB
Reboudia pinnata	Plant	KNApSAcK
Reseda lutea	Plant	KNApSAcK
Reseda media	Plant	KNApSAcK
Rhynchosinapis monensis	-	KNApSAcK
Ribes uva-crispa	FooDB	KNAPSACK
Salvadora persica	Plant	KNApSAcK
Selenia aurea	Plant	KNApSAcK
Sinapis alba	FooDB	KNAPSACK
Sisymbrium orientale	Plant	KNApSAcK
Thelypodium brachycarpum	Plant	KNApSAcK
Thelypodium crispum	Plant	KNApSAcK
Thelypodium eucosmum	Plant	KNApSAcK
Thelypodium laciniatum	Plant	KNApSAcK
Thelypodium laxiflorum	Plant	KNApSAcK
Thelypodium milleflorum	Plant	KNApSAcK
Thelypodium rollinsii	Plant	KNApSAcK
Thelypodium stenopetalum	Plant	KNApSAcK
Thelypodium wrightii	Plant	KNApSAcK
Thlaspi arvense	Plant	KNApSAcK
Tovaria pendula	Plant	KNApSAcK
Tropaeolum boliviense	Plant	KNApSAcK
Tropaeolum cochabambae	Plant	KNApSAcK
Tropaeolum hjertingii	Plant	KNApSAcK
Tropaeolum longiflorum	Plant	KNApSAcK
Tropaeolum majus	Plant	KNApSAcK
Tropaeolum minus	Plant	KNApSAcK
Tropaeolum peregrinum	Plant	KNApSAcK
Tropaeolum seemannii	Plant	KNApSAcK
Tropaeolum tuberosum	Plant	KNApSAcK
Vasconcellea chilensis	LOTUS Database	35616633
Vasconcellea quercifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfenyl compound
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-2.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon