Results for:
PubChem ID: 1057

Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
Benzenetriol
pyrogallol
Pyrogallol polymer
WQGWDDDVZFFDIG-UHFFFAOYSA-N
pyrogallic acid
Piral
Pyro
Pyrogallol, analytical standard
PYROP
fourrine PG
GMN
PYG
Pyrogallol;
Fouramine Brown AP
AC1L1AMQ
AC1Q7AKK
fouramine base ap
PYROGALLOL, ACS
Pyrogallol, ACS reagent
1,3-Trihydroxybenzen
1,3-Trihydroxybenzene
fourrine 85
2,3-Dihydroxyphenol
ACMC-1AG9D
SCHEMBL3532
1,3-Benzenetriol
K567
KSC226I6T
Pyrogallol [NF]
CP0116
NSC5035
Pyrogallol, 98%
01Y4A2QXY0
CTK1C6469
H0854
HSDB 794
P0570
CHEMBL307145
CI Oxidation Base 32
RP19671
STR08708
1,2,3-Trihydroxybenzen
1,2,3-trihydroxybenzene
A15863
C01108
CCRIS 1940
Pyrogallol [NF X]
Pyrogallol, Vetec(TM) reagent grade
UNII-01Y4A2QXY0
ZINC330141
BBL011607
BC202160
DNC011451
DTXSID6025983
LS-1870
NSC 5035
NSC-5035
OR034539
OR261576
SBB060422
STL163335
ZB010488
1,2,3-benzenetriol
Benzene,2,3-trihydroxy-
CHEBI:16164
DSSTox_CID_5983
WLN: QR BQ CQ
4CN-0755
AB1002307
AC-11384
AJ-19292
AK-72995
AN-24124
ANW-38873
BP-12538
BR-72995
CI 76515
DA-40956
DSSTox_GSID_25983
KB-09981
Pyrogallol, ACS reagent, >=99%
SC-26747
ST2412633
TL8005703
1,2,3-TRIHYDROXY-BENZENE
BB_SC-6919
BDBM50031472
DSSTox_RID_77980
MFCD00002192
ZINC00330141
AI3-00709
KB-204606
RTR-027566
ST51046603
TR-027566
1,2,3-Trihydroxybenzene, XIV
AKOS000120163
benzene-1,2,3-triol
I01-4451
Pyrogallol, >=98% (HPLC)
W-104009
BRN 0907431
C.I. Oxidation Base 32
FT-0606230
MLS001066376
Pyrogallol, p.a., ACS reagent
SMR000471842
87-66-1
Tox21_111143
Tox21_202373
1,2,3-Trihydroxybenzen [Czech]
F0001-2163
Pyrogallol, JIS special grade, >=99.0%
C.I. Oxidation Base 32
C.I. 76515
CAS-87-66-1
Pyrogallol, SAJ first grade, >=98.0%
Benzene, 1,2,3-trihydroxy-
MCULE-6282052463
NCGC00091507-01
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
EINECS 201-762-9
35296-77-6
6328-EP2292597A1
6328-EP2305685A1
6328-EP2305825A1
MolPort-001-786-773
Pyrogallol, purum, >=98.0% (HPLC)
AB-131/40221933
Pyrogallol, ACS, 99.0% min. 10g
4-06-00-07327 (Beilstein Handbook Reference)
2,2',2'-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
Microorganism:

Yes

IUPAC namebenzene-1,2,3-triol
SMILESC1=CC(=C(C(=C1)O)O)O
InchiInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
FormulaC6H6O3
PubChem ID1057
Molweight126.111
LogP1.06
Atoms15
Bonds15
H-bond Acceptor3
H-bond Donor3
Chemical Classificationalcohols benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for pyrogallic acid is estimated as 1.57X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 4.79X10-4 mm Hg(1), and water solubility, 5.07X10+5 mg/L(2). This Henry's Law constant indicates that the neutral species of pyrogallic acid is expected to be essentially nonvolatile from water surfaces(3). The pKa of pyrogallic acid is 9.01(4), indicating that this compound will partially exist in the anion form in the environment, and anions do not volatilize(SRC). Pyrogallic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 260 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of pyrogallic acid can be estimated to be 320(SRC). According to a classification scheme(2), this estimated Koc value suggests that pyrogallic acid is expected to have moderate mobility in soil. The pKa of pyrogallic acid is 9.01(3), indicating that this compound will partially exist in the anion form in the environment and anions do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of April 12, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
4.79X10-4 mm Hg at 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 2 - C5 to C7 Compounds. Gulf Publishing Co: Houston, TX (1994A)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes