AC1LDCW9

5-Sulfosalicylic acid hydrate

7855AF

ACMC-20am1f

CTK4G5281

2-hydroxy-5-sulfobenzoic acid hydrate

SCHEMBL818713

C7H6O6S.H2O

HMS2289M10

AK260840

OR177683

CHEMBL1308853

5-Sulfosalicylic acid hydrate, 95%

DTXSID80349828

5-SULFOSALICYLIC ACID HYDRATE 95

TC-168234

J-017979

AKOS027288991

MLS000084589

ACM304851841

SMR000046135

304851-84-1

Benzoic acid,2-hydroxy-5-sulfo-, hydrate (1:1)

Caffeic acid dehydrogenation homopolymer

QAIPRVGONGVQAS-DUXPYHPUSA-N

trans-Caffeate

caffeic acid

Caffeic acid polymer

trans-caffeic acid

AC1LENC9

Caffeic acid-Supplied by Selleck Chemicals

3,4-Dihydroxybenzeneacrylic acid

CHEMBL145

PubChem8262

U2S3A33KVM

3,4-Dihydroxycinnamic acid

AC1Q71G3

BDBM4375

GTPL5155

SCHEMBL23358

UNII-U2S3A33KVM

Caffeic acid, trans-

CCRIS 847

Cinnamic acid,4-dihydroxy-

HMDB03501

N1735

S2277_Selleck

ZINC58172

3,4-Dihydroxy-trans-cinnamate

3,4-Dihydroxycinnamate, XVII

3,4-Dihydroxycinnamic acid, predominantly trans

ARONIS023304

BIDD:ER0456

Caffeic acid, 1

DB01880

LP00208

NSC57197

RP17448

3,4-Dihydroxy-cinnamic acid

C01197

C01481

HMS2235G09

HMS3260J17

HMS3649O17

HSDB 7088

SPECTRUM1503987

3,4-Dihydroxy-trans-cinnamic acid

AC-8006

AK165587

AN-8427

BBL012113

BT000234

DNC000378

LP059999

LS-1204

NSC623438

OR021480

SBB006475

ST057529

STK397812

C 0625

CHEBI:16433

CHEBI:36281

M-2623

4CN-0995

AB0008394

AB1002167

AJ-09823

AK-88787

BP-30112

Caffeic acid, United States Pharmacopeia (USP) Reference Standard

CCG-38895

KB-48626

KB-69811

NSC 57197

NSC-57197

Opera_ID_1700

SC-03536

ST2404720

2-Propenoic acid,4-dihydroxyphenyl)-

ACN-S002765

BB_NC-2102

MFCD00004392

trans-Caffeic acid, certified reference material, TraceCERT(R)

AB00490047

ACN-035473

AI3-63211

cid_689043

NSC-623438

RTR-013891

TC-119661

TR-013891

3-(3,4-Dihydroxyphenyl)propenoic acid

AKOS000144463

I04-0025

(E)-3,4-dihydroxycinnamic acid

3-(3,4-dihydroxyphenyl)acrylic acid

EU-0100208

FT-0082321

FT-0614329

FT-0693125

MLS000069738

MLS001076493

MLS002207132

MLS002222302

MLS006011849

SMR000058214

SMR004703501

Cinnamic acid, 3,4-dihydroxy-

Tox21_500208

331-39-5

331-89-5

501-16-6

4-(2-Carboxyethenyl)-1,2-dihydroxybenzene

4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene

NCGC00017364-04

NCGC00017364-05

NCGC00017364-06

NCGC00017364-07

NCGC00017364-08

NCGC00017364-09

NCGC00017364-10

NCGC00017364-11

NCGC00017364-12

NCGC00017364-13

NCGC00022654-03

NCGC00022654-04

NCGC00022654-05

NCGC00022654-06

NCGC00022654-07

NCGC00022654-08

NCGC00022654-09

NCGC00260893-01

EINECS 206-361-2

71693-97-5

SDCCGMLS-0002982.P003

Caffeic acid, >=98.0% (HPLC)

3-(3,4-Dihydroxyphenyl)-2-propenoic acid

3-(3,4-dihydroxyphenyl)prop-2-enoic acid

3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer

MolPort-000-742-954

MolPort-006-717-538

(E)-3-(3,4-dihydroxyphenyl)acrylic acid

3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer

3-(3,4-Dihydroxy phenyl)-2-propenoic acid

(2E)-3-(3,4-dihydroxyphenyl)acrylic acid

Caffeic acid, purum, >=95.0% (HPLC)

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer

Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)

(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

BRD-K09900591-001-06-9

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)

Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige

2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-

8B3E4DA7-F3B0-4972-A315-2E387071737F

InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2

The Henry's Law constant for caffeic acid is estimated as 1.4X10-16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that caffeic acid is expected to be essentially nonvolatile from water surfaces(2). Caffeic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

The Koc of caffeic acid is estimated as 100(SRC), using a log Kow of 1.15(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that caffeic acid is expected to have high mobility in soil. The pKa of caffeic acid is 4.62(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No. 23. NY, NY: Pergamon pp. 989 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Chlorogenic?acid

Chlorogenicacid

Chlorogenate

caffeoylquinic acid

Hlorogenate

CWVRJTMFETXNAD-JUHZACGLSA-N

Heriguard

Caffetannic acid

CHLOROGENIC ACID

Hlorogenic acid

Chlorogenic acid, primary pharmaceutical reference standard

Hoodia Chinese Extract

trans-Chlorogenic acid

3-Caffeoylquinate

Caffeoyl quinic acid

Chlorogenic acid-Supplied by Selleck Chemicals

CP chlorogenic acid

3-Caffeoylquinic acid

5-Caffeoylquinic acid

Chlorogenic acid, Chiral

3-trans-Caffeoylquinic acid

AC1LX54Y

3-CQ

3-CQA

3-O-Caffeoylquinic acid

5-caffeoyl quinic acid

5-CQA

5-O-Caffeoylquinic acid

Prestwick_112

CC0158

PubChem13036

SCHEMBL19466

318ADP12RI

Chlorogenic acid [MI]

HMDB03164

S2280_Selleck

SPECTRUM210800

ACT03375

BIDD:ER0453

CC-919

CHEMBL284616

Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard

NSC70861

RL03176

bmse000387

C00852

CCRIS 1400

Chlorogenic acid (8CI)

Chlorogenic acid [WHO-DD]

HMS1569E16

HMS1923C11

HMS2096E16

HMS2235F03

HMS3649E06

J10338

UNII-318ADP12RI

AC-6032

BC202916

BT000578

Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard

CS-3766

HY-N0055

LS-1202

NSC407296

OR069689

OR177874

trans-5-O-caffeoyl-D-quinate

3-O-caffeoyl-D-quinic acid

CHEBI:16112

CHEBI:95271

K-7597

ZINC2138728

(+)-Chlorogenic acid

AJ-33519

AK-49688

BSPBio_000414

BSPBio_003353

CCG-38471

NSC 70861

NSC-70861

Quinic acid, 5-caffeoyl-

SC-13943

ST2419179

TL8001703

3-(3,4-Dihydroxycinnamoyl)quinate

ALBB-030169

BB_NC-1939

BDBM50327036

MFCD00003862

Prestwick2_000427

Prestwick3_000427

Spectrum5_000733

trans-Caffeic acid 5-o-D-quinate

Chlorogenic acid, >=95% (titration)

NSC 407296

NSC-407296

3-(3,4-Dihydroxycinnamoyl)quinic acid

ACon1_000581

AKOS015955866

BPBio1_000456

FT-0623666

MLS002153805

SMR000857273

I04-11738

327-97-9

MCULE-8135887819

NCGC00168941-01

NCGC00168941-02

NCGC00168941-03

EINECS 206-325-6

SDCCGMLS-0066467.P001

Quinic acid, 3-caffeoyl-, E-

202650-88-2

1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate

3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid

5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid

Chlorogenic acid (constituent of st. john's wort) [DSC]

MolPort-001-740-212

1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)

Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]

D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43

BRD-K47114202-001-06-2

3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

32CF6D13-8F08-485F-B79E-F8A6AC318E07

3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid

[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-

edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Ferulic acid dehydrogenation homopolymer

ferulate

KSEBMYQBYZTDHS-HWKANZROSA-N

KSEBMYQBYZTDHS-UHFFFAOYSA-N

Coniferic acid

trans-Ferulate

FER

ferulic acid

Fumalic acid

trans-Ferulic Acid

AC1L9IOI

Ferulic Acid, Synthetic

Fumalic acid-Supplied by Selleck Chemicals

AVM951ZWST

AC1Q5T8U

4-Hydroxy-3-methoxycinnamate

Fumalic acid, Ferulic acid

PubChem8183

UNII-AVM951ZWST

AC1Q469S

trans-4-Hydroxy-3-methoxycinnamate

3-methoxy-4-hydroxycinnamic acid

4-Hydroxy-3-methoxycinnamic acid

CF0041

CHEMBL32749

NSC2821

SCHEMBL15673

(E)-Ferulate

Ferulic acid, trans-

HMDB00954

N1878

S2300_Selleck

ZINC58258

C10H10O4

DB07767

NSC51986

OR11310

RP17475

RP25300

STR00961

trans-3-methoxy-4-hydroxycinnamic acid

trans-4-Hydroxy-3-methoxycinnamic acid

(E)-Ferulic acid

3-Methoxy-4-hydroxy-trans-cinnamate

bmse000459

bmse000587

bmse010211

C01494

CCRIS 3256

CCRIS 7127

CCRIS 7575

Ferulic acid, E-

HMS1921D05

HMS2269P04

HSDB 7663

J10038

J10187

SPECTRUM1501017

4-Hydroxy-3-methoxy cinnamic acid

AC-7965

AN-8448

BBL010345

BT000260

DNC010453

Ferulic acid, European Pharmacopoeia (EP) Reference Standard

NSC 2821

NSC-2821

OR003660

OR138113

OR280765

PS-3435

SBB000326

ST097625

STK801551

trans-Ferulic acid, >=99%

A829775

CHEBI:17620

Ferulic acid (M5)

trans-Ferulic acid, 99%

W-2799

3-methoxy-4-hydroxy-trans-cinnamic acid

4-Hydroxy-3-methoxycinnamic acid, trans

AB1002979

AB2000725

AC-10321

AJ-09852

AK-32258

AK-49078

AN-45706

AX8011844

AX8021297

BCP9000163

BR-32258

BR-49078

BSPBio_003168

CCG-38860

Ferulic acid, United States Pharmacopeia (USP) Reference Standard

KB-51871

KB-81701

LS-54115

NSC 51986

NSC-51986

SC-17540

ST2410362

TL8000398

ALBB-013505

BB_NC-1070

BDBM50214744

Ferulic Acid, pharmaceutical secondary standard; traceable to USP, PhEur

MFCD00004400

Spectrum5_000554

trans-Ferulic acid, certified reference material, TraceCERT(R)

(E)4-hydroxy-3-methoxycinnamic acid

3-(4-Hydroxy-3-methoxyphenyl)propenoate

ACN-035275

AM20060784

CINNAMIC ACID, 3-METHOXY-4-HYDROXY

ferulic acid, (E)-isomer

KB-192658

NSC 674320

RTR-002615

RTR-037023

TR-002615

TR-037023

trans-4-Hydroxy-3-methoxycinnamic acid; Ferulic acid

(E)-4-Hydroxy-3-methoxycinnamate

AKOS000263735

I01-2280

J-002980

FT-0627414

FT-0646300

MLS001066385

MLS001332483

MLS001332484

MLS002207079

MLS006011435

SMR000112202

SMR004703246

(E)-4'-Hydroxy-3'-methoxycinnamic acid

3-(4-Hydroxy-3-methoxyphenyl)propenoic acid

4-Hydroxy-3-methoxycinnamic acid, mixture of isomers, analytical reference material

(E)-4-Hydroxy-3-methoxycinnamic acid

3-(4-Hydroxy-3-methoxyphenyl)acrylic acid

4-Hydroxy-3-Methoxycinnamic Acid, 99%

Cinnamic acid, 4-hydroxy-3-methoxy-

(E)-4-hydroxy-3-methoxy-Cinnamate

537-98-4

1135-24-6

CINNAMIC ACID,4-HYDROXY,3-METHOXY FERULIC ACID

NCGC00094889-01

NCGC00094889-02

NCGC00094889-03

NCGC00094889-04

(E)-4-hydroxy-3-methoxy-Cinnamic acid

EINECS 208-679-7

EINECS 214-490-0

97274-61-8

SDCCGMLS-0066667.P001

3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid homopolymer

MolPort-000-490-395

MolPort-011-018-530

3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Cinnamic acid, 4-hydroxy-3-methoxy-, trans-

(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid

(2E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid

24276-84-4 (mono-hydrochloride salt)

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-

(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate

trans-Ferulic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate

(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-

(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

3-(4-Hydroxy-3-methoxyphenyl)acrylic acid, 99% 10g

(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoic acid

(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid

055E203F-B305-4B7F-8CE7-F9C0C03AB609

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)-

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-

3986A1BE-A670-4B06-833B-E17253079FD8

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (E)- (9CI)

InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13

Ferulic acid, with a pKa of 4.58(1), will almost entirely exist in the anion form in the environment at pH values of 5 to 9, and therefore ferulic acid is expected to be essentially nonvolatile from water surfaces and moist soil(2). Ferulic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7X10-6 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chem Data Ser No.23. NY,NY: Pergamon pp. 989 (1979) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p.31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

In water, 5.97X10+3 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Oct 27, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

The Koc of ferulic acid is estimated as 57(SRC), using a log Kow of 1.51(1)(SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ferulic acid is expected to have high mobility in soil. The pKa of ferulic acid is 4.58(4), indicating that this compound will almost entirely exist in the anion form in the environment. Anions generally do not adsorb more strongly to soils containing organic carbon and clay, in comparison with their neutral counterparts(5).
Literature: (1) Hansch et al; Exploring QSAR: Hydrophobic, Electronic and Steric Constants. Washington, DC: Amer Chem Soc pp.99 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chem Data Ser No.23. NY,NY: Pergamon pp. 989 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

GALLICACID

LNTHITQWFMADLM-UHFFFAOYSA-N

gallate

gallic acid for microelectronic industrial

Gallicum acidum

Kyselina gallova

GALOP

Gallic acid

GALLIC ACID ANHYDROUS

GDE

Gallic Acid Hydrate

Gallic acid polymer

Pyrogallol-5-carboxylic acid

Gallic acid tech.

Gallic acid, tech

3,5-Trihydroxybenzoic acid

AC1Q732X

AC1Q732Y

GTPL5549

KSC175M1R

Kyselina gallova [Czech]

ZINC1504

ACMC-20aku5

ARONIS23903

CG0029

Gallic Acid, F

SCHEMBL15012

CTK0H5618

G0011

HMDB05807

N1830

SPECTRUM210369

T7419

3,4,5-Trihydroxybenzoate

AC1L1934

BIDD:ER0374

CHEMBL288114

CPD-183

Gallic acid, tech.

Kyselina 3,4,5-trihydroxybenzoova

LS-870

NSC20103

NSC36997

RP23206

632XD903SP

bmse000389

C01424

CCRIS 5523

DSSTox_CID_650

Gallic acid [NF]

HMS1923K07

HMS2091A07

HSDB 2117

(?)-Gallic acid

AC-1206

BBL009937

BC200279

BT000209

CA007911

DNC007143

DTXSID0020650

EBD679760

Jsp002851

NSC674319

NSC755825

OR182652

PS-8710

SBB008781

ST083487

STK298718

3,4,5-Trihydroxybenzoic acid

CHEBI:30778

SpecPlus_000307

Spectrum_000342

UNII-632XD903SP

3,4,5-trihydroxy-Benzoate

4CN-0954

AB1002218

AJ-08037

AK-65266

AN-15162

BSPBio_001668

CCG-38670

DSSTox_GSID_20650

Gallic acid, certified reference material, TraceCERT(R)

KBioGR_002008

KBioSS_000822

NSC 20103

NSC-20103

NSC-36997

SC-46383

ST2404570

BB_SC-2795

BDBM50085536

Benzoic acid,4,5-trihydroxy-

DSSTox_RID_75711

MFCD00002510

SPBio_000617

Spectrum2_000399

Spectrum3_000254

Spectrum4_001544

Spectrum5_000108

WLN: QVR CQ DQ EQ

3,4,5-Trihydroxybenzoic acid, anhydrous

AI3-16412

NSC 674319

NSC-674319

NSC-755825

RTR-020762

TR-020762

3,4,5-trihydroxy-Benzoic acid

3,4,5-Trihydroxybenzoic acid;

AKOS000119625

DivK1c_006403

I14-9302

KBio1_001347

KBio2_000822

KBio2_003390

KBio2_005958

KBio3_001168

Oprea1_087792

Q-201146

3,4,5-Trihydroxybenzoate, X

BRN 2050274

FT-0655615

Z966690556

5-Carboxybenzene-1,2,3-triol

Kyselina 3,4,5-trihydroxybenzoova [Czech]

Tox21_111089

Tox21_202515

138-57-8

149-91-7

F1908-0156

MCULE-1552954312

NCGC00091125-01

NCGC00091125-02

NCGC00091125-03

NCGC00091125-04

NCGC00091125-05

NCGC00091125-07

NCGC00260064-01

AB00052697_03

CAS-149-91-7

EINECS 205-749-9

Benzoic acid, 3,4,5-trihydroxy-

Pharmakon1600-00210369

SDCCGMLS-0066503.P001

SR-05000001537

Tox21_111089_1

Gallic acid, puriss., 98.0%

SBI-0052184.P002

MolPort-000-881-260

SR-05000001537-3

Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih

3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)

3-10-00-02070 (Beilstein Handbook Reference)

Gallic acid, 97.5-102.5% (titration)

BRD-K77345217-001-01-9

78563C7D-0E2D-4766-A8EA-670A03C78FCF

InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12

The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)

The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

HOMOGENTISICACID

Homogentisinate

homogentisate

Homogentisinic acid

Alcapton

IGMNYECMUMZDDF-UHFFFAOYSA-N

Homogentisic acid

Homogentisate acid

OMD

Homogentisic acid, crystalline

Melanic acid

1ajp

HQ9

2,5-Dihydroxyphenylacetate

Homogentisinic acid;Melanic acid.

4aq6

2,5-Dihydroxybenzeneacetic acid

AC1L1A0B

2,5-Dihydroxyphenylacetic acid

2,5-Dihydroxyphenylacetic acid polymer

Benzeneacetic acid,5-dihydroxy-

2,5-Dihydroxy-benzeneacetate

NP8UE6VF08

2,5-dihydroxy-benzeneacetic acid

UNII-NP8UE6VF08

2,5-DIHYDROXYPHENYLACETIC ACID(LACTONE)

X6953

HMDB00130

CTK3J2031

NSC88940

SCHEMBL155333

VZ22772

DB08327

ZINC388428

bmse000200

C00544

Acetic acid,5-dihydroxyphenyl)-

2,5-Dihydroxy-alpha-toluate

2,5-DHPOP

Benzeneacetic acid,2,5-dihydroxy-

ACM451138

AK324218

DTXSID1060005

OR017615

OR183676

CHEBI:44747

2,5-Dihydroxy-a-toluate

2,5-Dihydroxy-alpha-toluic acid

(2,5-Dihydroxyphenyl)acetic acid

NSC 88940

LS-11780

NSC-88940

(2,5-dihydroxyphenyl)-Acetate

CC-07789

ANW-43718

FCH1117442

2,5-Dihydroxy-a-toluic acid

C-04987

MFCD00004324

ST50406743

RT-000174

DB-020087

Benzeneacetic acid, 2,5-dihydroxy-

AKOS004910342

W-109536

(2,5-dihydroxyphenyl)-Acetic acid

BRN 2692860

FT-0610384

2-(2,5-dihydroxyphenyl)acetic acid

2-(3,6-DIHYDROXYPHENYL)ACETIC ACID

Benzeneacetic acid, 3,4-dihydroxy-, homopolymer

2,5-Dihydroxy-.alpha.-toluic acid

(2,5-Dihydroxy-phenyl)-acetic acid

I14-106345

451-13-8

EINECS 207-192-7

71694-00-3

Acetic acid, (2,5-dihydroxyphenyl)-

MolPort-003-936-134

4-10-00-01506 (Beilstein Handbook Reference)

2-(6-Oxidanyl-3-Oxidanylidene-Cyclohexa-1,4-Dien-1-Yl)ethanoic Acid

5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB

InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12

protocatechuate

Protacatechuic Acid

protocatechuic acid

Protocatechuic acid polymer

Protocatechuic acid, primary pharmaceutical reference standard

Protocatehuic acid

YQUVCSBJEUQKSH-UHFFFAOYSA-N

beta-Resorcylate

b-Resorcylate

Oxidative polymer of protocatechuic acid

1ykp

4fht

AC1Q5TRL

Pyrocatechol-4-carboxylic Acid

3,4-Dihydroxybenzoicacid

Catechol-4-carboxylic Acid

3,4-dihydroxybenzoes

3,4-DIACETOXY-BENZOICACID

3,4-DIHYDROXYBENZOIC ACID

4,5-Dihydroxybenzoic acid

AC1L18F1

AC1Q732Z

KSC486M3D

ACMC-209scu

CHEMBL37537

cid_72

CP0105

SCHEMBL39435

36R5QJ8L4B

CTK3I6631

HMDB01856

N2466

ZINC13246

3,4-Dihydroxybenzoic acid, analytical standard

ACT07872

DB03946

NSC16631

Protocatechuic acid (M1)

Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard

RP21802

3, 4-Dihydroxybenzoic acid

3,4-Dihydroxy Benzoic Acid

3,4-dihydroxy-benzoic acid

3,4-Dihydroxybenzoate, VIII

bmse000328

C00230

CCRIS 6291

HMS2270A17

KUC104409N

UNII-36R5QJ8L4B

4-Carboxy-1,2-dihydroxybenzene

AC-9617

BBL012232

BT000176

CS-6092

DTXSID4021212

HY-N0294

LS-7685

OR021858

OR382759

SBB061371

STL163570

CHEBI:36062

D-3487

DSSTox_CID_1212

M-3133

3,4-dihydroxybenzoic acid (protocatechuic acid)

AB0008267

AB1002236

AJ-08357

AK-47644

ANW-41020

BR-47644

DSSTox_GSID_21212

KB-28323

NSC 16631

NSC-16631

SC-46684

ST2417248

TRA0078616

ACN-S002778

BB_NC-2256

BDBM50100861

DSSTox_RID_76012

MFCD00002509

AM20060767

CCG-207950

DB-021903

KB-234038

RTR-032902

ST50824448

TR-032902

AKOS000119632

I01-2896

BRN 1448841

FT-0600028

KSC-10-128

MLS000737807

SMR000528167

99-50-3

Benzoic acid, 3,4-dihydroxy-

Tox21_200167

CAS-99-50-3

MCULE-8964889860

NCGC00246757-01

NCGC00246757-02

NCGC00257721-01

EINECS 202-760-0

MolPort-000-881-444

3,4-Dihydroxybenzoic acid, 97% 25g

AE-562/40524392

Benzoic acid, 3,4-dihydroxy- (9CI)

3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%

3,4-Dihydroxybenzoic acid, >=97.0% (T)

976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F

InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11

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

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)

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)

Quercetin_sathishkumar

Quercetine

Sophoretin

Xanthaurine

Enicostemma Littorale Blume

Kvercetin

quercetin

Quercetin content

Quercetin hydrate

Quercetol

Quercitin

Quertine

REFJWTPEDVJJIY-UHFFFAOYSA-N

Ritacetin

Meletin

Quertin

Flavin meletin

Quer

QUE

Quercetin-Supplied by Selleck Chemicals

QUERCETIN:

4dfu

4mra

AC1NQWX8

CHEMBL50

3cf8

Quercetin - Sophoretin

9IKM0I5T1E

Kvercetin [Czech]

AC1Q795S

AC1Q795T

BDBM7460

Cyanidelonon 1522

Cyanidenolon 1522

GTPL5346

KSC497C4F

Natural Yellow 10

Quercetin, Sophoretin, Meletin, Quercetine

S295

UPCMLD-DP081

BRD9794

BS0155

CQ0011

GP9232

NSC9219

SCHEMBL19723

UNII-9IKM0I5T1E

CTK3J7142

HMDB05794

HMS501I07

N1841

nchembio.65-comp4

P0042

Q0025

S2391_Selleck

SGCUT00001

BIDD:ER0315

BIDD:PXR0007

CI Natural Yellow 10

DB04216

LP00999

LS-589

NSC57655

NSC58588

SCHEMBL219729

TNP00070

TNP00089

Tocris-1125

C00389

CCRIS 1639

HMS1362F09

HMS1792F09

HMS1923O19

HMS1990F09

HMS3263G19

HMS3267M12

HMS3649D04

HMS3656C15

HSDB 3529

K00029

KUC104418N

KUC107684N

nchembio.117-comp3

S00057

SPECTRUM1500672

AK106169

BBL005513

BRD-9794

BT000458

CS-3981

DAP001419

DR001218

DTXSID4021218

HE279180

HE279181

HE280298

HE320663

HE383988

LIM-5662

LNS-5662

NSC 9219

NSC-9219

NSC324608

SBB012521

ST024706

ST057237

STK365650

A-8821

BiomolKI_000062

CHEBI:16243

D011794

DSSTox_CID_1218

NCI-C60106

Q 0125

Spectrum_000124

ZINC3869685

4CN-0923

AC-19596

AJ-46321

AN-22768

ANW-73134

AX8030401

BSPBio_000433

BSPBio_001068

BSPBio_002243

CCG-40054

CI 75670

CID5280343

CJ-10980

DSSTox_GSID_21218

EBD2197934

HY-18085

KB-66753

KBioGR_000408

KBioGR_001293

KBioSS_000408

KBioSS_000584

Lopac-Q-0125

LS-69030

NUT0000107

SC-25667

STOCK1N-04222

3,4',5,7-Pentahydroxyflavone

3,7,3',4'-Pentahydroxyflavone

BiomolKI2_000068

DSSTox_RID_76017

LMPK12110004

Maybridge1_008992

MFCD00006828

MFCD03847906

NINDS_000485

Prestwick0_000507

Prestwick1_000507

Prestwick2_000507

Prestwick3_000507

SPBio_000217

SPBio_002354

Spectrum2_000059

Spectrum3_000642

Spectrum4_000807

Spectrum5_001389

ZINC03869685

AI3-26018

KB-221421

KSC-23-76

MixCom3_000183

NCIOpen2_007628

NCIOpen2_007882

RTX-012622

ST24039236

to_000078

ACon1_000560

AKOS000511724

BPBio1_000477

C.I. Natural red 1

DivK1c_000485

KBio1_000485

KBio2_000408

KBio2_000584

KBio2_002976

KBio2_003152

KBio2_005544

KBio2_005720

KBio3_000775

KBio3_000776

KBio3_001463

Lopac0_000999

MEGxp0_000381

Q-200333

T-Gelb bzw. grun 1

UPCMLD-DP081:001

Bio1_000369

Bio1_000858

Bio1_001347

Bio2_000374

Bio2_000854

BRN 0317313

C.I. Natural Yellow 10

C.I. natural yellow 13

EU-0100999

FT-0603318

FT-0655108

IDI1_000485

IDI1_002129

KSC-10-126

MLS006011766

SMP1_000252

SMR000112559

3',5,7-Tetrahydroxyflavan-3-ol

BAS 00649429

NCI60_042036

Tox21_202308

Tox21_300285

Tox21_500999

117-39-5

3,3',4,5,7-Pentahydroxyflavone

3,3',4',5,6-pentahydroxyflavone

3,3',4',5,7-Pentahydroxyflavone

3,5,7,3',4'-Pentahydroxyflavon

3,5,7,3',4'-Pentahydroxyflavone

C.I . natural yellow 10

C.I. 75670

7255-55-2

Flavone,3',4',5,7-pentahydroxy-

MCULE-2433372790

NCGC00015870-01

NCGC00015870-02

NCGC00015870-03

NCGC00015870-05

NCGC00015870-06

NCGC00015870-07

NCGC00015870-08

NCGC00015870-09

NCGC00015870-10

NCGC00015870-11

NCGC00015870-12

NCGC00015870-13

NCGC00015870-14

NCGC00015870-15

NCGC00015870-16

NCGC00015870-17

NCGC00015870-18

NCGC00015870-19

NCGC00015870-21

NCGC00015870-22

NCGC00015870-23

NCGC00015870-24

NCGC00025016-01

NCGC00025016-02

NCGC00025016-03

NCGC00025016-04

NCGC00025016-05

NCGC00025016-06

NCGC00025016-07

NCGC00025016-08

NCGC00168962-01

NCGC00168962-02

NCGC00168962-03

NCGC00168962-04

NCGC00254218-01

NCGC00259857-01

NCGC00261684-01

NChemBio.2007.10-comp11

Quercetin, >=95% (HPLC), solid

3',4',5,7-Tetrahydroxyflavan-3-ol

3',4',5,7-tetrahydroxyflavon-3-ol

CAS-117-39-5

EINECS 204-187-1

Quercetin; 3,3',4',5,7-Pentahydroxyflavone

3,4',5,5',7-pentahydroxy-Flavone

73123-10-1

74893-81-5

SR-01000076098

A1784/0075599

MolPort-001-740-557

C.I. Natural yellow 10 & 13

CU-01000012502-3

SR-01000076098-1

Flavone, 3,3',4',5,7-pentahydroxy-

Flavone, 3,4',5,5',7-pentahydroxy-

2- -3,5,7-trihydroxy-chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate

WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ

5-18-05-00494 (Beilstein Handbook Reference)

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

BRD-K97399794-001-02-1

BRD-K97399794-001-07-0

BRD-K97399794-001-11-2

BRD-K97399794-335-03-1

Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin, 6151-25-3

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

2-?(3,?4-?DIHYDROXYPHENYL)-?3,?5,?7-?TRIHYDROXY-?4H-?1-?BENZOPYRAN-?4-?ONE

2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one

Quercetin|2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one

3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one

49643640-FD4C-4B93-BD28-0D7C2021CC52

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-

PHENOXY, 2-HYDROXY-5-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-

4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)

The estimated pKas of 7.17, 8.26, 10.13, 12,30, and 13.11(1) indicate quercetin will partially exist anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Volatilization of quercetin from moist soil surfaces is not expected to be an important fate process because it is an anion and anions do not volatilize(SRC). Quercetin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-14 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

The Koc of quercetin is estimated as 460(SRC), using a water solubility of 60 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that quercetin is expected to have moderate mobility in soil. The estimated pKas of quercetin are 7.17, 8.26, 10.13, 12,30, and 13.11(4), indicating that this compound will partially exist in the anion form in the environment at neutral pH and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Seidell A; Solubilities of Organic Compounds. NY,NY: d. Van Norstrand Co., Inc. (1941) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Feb 14, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)