Standard Compound Records

Database Entry: cq_00418

2D-Structure

3D-Structure

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Basic Information

Name:3-Hydroxybenzoate;m-Hydroxybenzoic acid
Synonyms:3-Hydroxybenzoate;m-Hydroxybenzoic acid;3-Carboxyphenol;3-Hydroxybenzoic acid;4-27-00-07537 (Beilstein Handbook Reference);7720-19-6;99-06-9;AI3-03110;Acido m-idrossibenzoico [Italian];BRN 0508160;Benzoic acid, 3-hydroxy-;Benzoic acid, m-hydroxy-;EINECS 202-726-5;Kyselina 3-hydroxybenzoova [Czech];M-HYDROXYBENZOIC ACID;NSC 55746;m-Hba;m-Salicylic acid;3-hydroxybenzoic acid;3-hydroxy benzoate;3-hydroxy benzoic acid;Kyselina 3-hydroxybenzoova;acido m-idrossibenzoico;m-hydroxybenzoate;m-salicylate;meta-hydroxybenzoate;meta-hydroxybenzoic acid;3-hydroxy-Benzoic acid
Molecular Weight:138.12074
Formula:C7H6O3
CAS:7720-19-6;99-06-9
Isomeric SMILES:C1=CC(=CC(=C1)O)C(=O)O
Canonical SMILES:C1=CC(=CC(=C1)O)C(=O)O
InChI:InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Experimental Water Solubility:7.25 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:9.72 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.50 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.81 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00587
PubChem SID:150488
PubChem CID:7420
ChemIDplus:000099069
CHEBI:30764
HMDB:|HMDB02466|
PDB Component ID:|3HB|
MetaCyc ID:|3-HYDROXYBENZOATE|
UM-BBD ID:|c0187|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00347 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3101012,11,311130.0N_AN_A129.1
2C3121210,16,522123.0N_AN_A120.1
3C3111110,15,433121.0N_AN_A119.7
4C3131316,15,644116.0N_AN_A116.1
5C4161612,13,1455131.5N_AN_A132.0
6C4151511,13,966158.5N_AN_A157.3
7C4141416,8,777169.5N_AN_A167.6
8O9915,288N_AN_AN_AN_A
9O8814,199N_AN_AN_AN_A
10O7714109N_AN_AN_AN_A
11H3310N_AN_A7.3N_AN_AN_A
12H5512N_AN_A7.69N_AN_AN_A
13H4411N_AN_A7.07N_AN_AN_A
14H6613N_AN_A7.6N_AN_AN_A
15H229N_AN_A9.83N_AN_AN_A
16H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:138.031694059
C13N14 Mass data:145.055177924
C12N15 Mass data:138.031694059
C13N15 Mass data:145.055177924

Miscellanea

Order_Status:DONE
Organism:bbr; bpa; bpe; map; bxe; ko; mes; pna; pol; reh; hsa; aci; azo; bam; bbt; bch; bcn; bpm; bur; bvi; ccr; cgb; eba; har; mjl; msm; pfo; pic; psb; psp; pst; rha; rso; sco; sen; vei; xac; xcb; xcc; xcv
Location:Fridge C UW Box 1 F5
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: