Standard Compound Records

Database Entry: cq_00140

2D-Structure

3D-Structure

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Basic Information

Name:2,3-Dihydroxybenzoate;2,3-Dihydroxybenzoic acid
Synonyms:2,3-Dihydroxybenzoate;2,3-Dihydroxybenzoic acid;2,3 DHB;2,3-DIHYDROXYBENZOIC ACID;2-Pyrocatechuic acid;3-Hydroxysalicylic acid;303-38-8;4-10-00-01414 (Beilstein Handbook Reference);875-28-5;BRN 2209117;Benzoic acid, 2,3-dihydroxy-;Catecholcarboxylic acid;DHBA;DOBK;EINECS 206-139-5;NSC 27435;Pyrocatechuic acid;o-Pyrocatechuic acid (6CI,8CI);2,3-dihydroxybenzoic acid;HMDB00397;;2-Pyrocatechuate;3-Hydroxysalicylate;Catecholcarboxylate;Pyrocatechuate;o-Pyrocatechuate;o-Pyrocatechuic acid
Molecular Weight:154.12014
Formula:C7H6O4
CAS:303-38-8;875-28-5
Isomeric SMILES:C1=CC(=C(C(=C1)O)O)C(=O)O
Canonical SMILES:C1=CC(=C(C(=C1)O)O)C(=O)O
InChI:InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:26.1 mg/mL [MEYLAN,WM et al. (1996)]; 7.14 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.20 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.42 [Predicted by ALOGPS]; 1.386 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00196
PubChem SID:152545
PubChem CID:19
ChemIDplus:000303388
CHEBI:18026
HMDB:|HMDB00397|
PDB Component ID:|DBH|
MetaCyc ID:|2-3-DIHYDROXYBENZOATE|
UM-BBD ID:|c0056|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00362 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00397||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111113,12,411122.5N_AN_A120.1
2C3131311,17,622124.5N_AN_A120.6
3C3121211,15,533122.5N_AN_A118.3
4C4171713,16,1444116.5N_AN_A113.0
5C4151512,16,955147.0N_AN_A145.8
6C4161617,15,1066153.0N_AN_A150.5
7C4141417,8,777169.5N_AN_A172.7
8O9915,288N_AN_AN_AN_A
9O101016,399N_AN_AN_AN_A
10O8814,11010N_AN_AN_AN_A
11O77141110N_AN_AN_AN_A
12H4411N_AN_A6.86N_AN_AN_A
13H6613N_AN_A7.63N_AN_AN_A
14H5512N_AN_A6.9N_AN_AN_A
15H229N_AN_A9.83N_AN_AN_A
16H3310N_AN_A9.83N_AN_AN_A
17H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00397||

C12N14 Mass data:154.026608681
C13N14 Mass data:161.050092546
C12N15 Mass data:154.026608681
C13N15 Mass data:161.050092546

Miscellanea

Order_Status:DONE
Organism:aci; ava; baa; ban; bar; bat; bca; bce; bcz; bld; bli; bmb; bme; bms; bsu; btk; cjk; cvi; eca; ecc; ece; ecj; eco; ecs; map; oih; plu; ppr; sec; sfl; sfx; spt; stm; stt; sty; tfu; vch; vvu; vvy; hsa; aha; bmf; eci; ecp; hch; ko; mxa; pen; rha; sbo; sdy; ssn; aful2234; asp62977; avar240292; bbro518; bfra295405; bjap224911; blic279010; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; cace1488; caulo; cjei306537; cvio243365; ecol83334-1; frant; goxy290633; hmar272569; hpy; hsp64091; mace188937; mtbcdc; mtbrv; mxan246197; oihe182710; parc259536; pfa; plum243265; ppro298386; ptor263820; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sfle198214; smel382; spne1313; ssol2287; stok111955; tthe300852; vcho243277; vcho; zmob264203; ang; bay; bov; ecv; sde; sen; sfv
Location:Fridge C UW Box 1 A2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: