Standard Compound Records

Database Entry: cq_00546

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Salicylate;o-Hydroxybenzoic acid;Salicylic acid
Synonyms:Salicylate;o-Hydroxybenzoic acid;Salicylic acid;2-Carboxyphenol;2-Hydroxybenzenecarboxylic acid;2-Hydroxybenzoic acid;4-10-00-00125 (Beilstein Handbook Reference);69-72-7;7681-06-3;8052-31-1;AI3-02407;Acido o-idrossibenzoico [Italian];Acido salicilico [Italian];Acidum salicylicum;BRN 0774890;Benzoic acid, 2-hydroxy-;CCRIS 6714;Caswell No. 731;Compound W;Domerine;Duofilm;Duoplant;EINECS 200-712-3;EPA Pesticide Chemical Code 076602;Fostex;Freezone;HSDB 672;Ionil;Ionil-Plus;Keralyt;Kyselina 2-hydroxybenzoova [Czech];Kyselina salicylova [Czech];NSC 180;Orthohydroxybenzoic acid;Pernox;Phenol-2-carboxylic acid;Psoriacid-S-stift;Retarder W;Rutranex;SALICYLIC ACID;Salicylic acid & Sulfur Soap;Salicylic acid [USAN:JAN];Salicylic acid collodion;Salicylic acid soap;Salicylic acid, tech.;Saligel;Salonil;Sebucare;Sebulex;Stri-Dex;Trans-Ver-Sal;Verrugon;o-Carboxyphenol;2-hydroxybenzoic acid;2-Hydroxybenzenecarboxylate;2-Hydroxybenzoate;Advanced Pain Relief Callus Removers;Advanced Pain Relief Corn Removers;Clear away Wart Remover;Dr. Scholl's Callus Removers;Dr. Scholl's Corn Removers;Dr. Scholl's Wart Remover Kit;Duofil Wart Remover;Ionil Plus;K 537;K 557;Phenol-2-carboxylate;o-Hydroxybenzoate
Molecular Weight:138.12074
Formula:C7H6O3
CAS:69-72-7;7681-06-3;8052-31-1
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)O)O
Canonical SMILES:C1=CC=C(C(=C1)C(=O)O)O
InChI:InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Experimental Water Solubility:2.24 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:11.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.96 [Predicted by ALOGPS]; 2.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00805
PubChem SID:149174
PubChem CID:338
ChemIDplus:000069727
CHEBI:16914
HMDB:|HMDB01895|
PDB Component ID:|SAL|
MetaCyc ID:|CPD-110|
UM-BBD ID:|c0043|
BMRB ID:|Salicylate|

NMR related

MMCD Experimental_NMR: expnmr_00254 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01895||

HMDB_EXPERIMENTAL_HSQC: HMDB01895||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111110,13,411121.5N_AN_A120.3
2C3101011,12,322135.5N_AN_A136.7
3C3131311,16,633131.5N_AN_A131.7
4C3121210,15,544116.0N_AN_A118.4
5C4161613,15,1455115.5N_AN_A114.4
6C4151512,16,966162.0N_AN_A162.9
7C4141416,8,777169.5N_AN_A173.6
8O8814,199N_AN_AN_AN_A
9O7714109N_AN_AN_AN_A
10O9915,288N_AN_AN_AN_A
11H4411N_AN_A7.51N_AN_AN_A
12H3310N_AN_A7.52N_AN_AN_A
13H6613N_AN_A8.07N_AN_AN_A
14H5512N_AN_A6.94N_AN_AN_A
15H118N_AN_A12.8N_AN_AN_A
16H229N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01895||

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:aci; ana; atc; ath; atu; bbr; bcl; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bur; cef; cgb; cgl; chy; cne; cta; ctc; daga; dame; dar; dbmo; dcin; dcnb; ddha; ddpo; dfru; dme; dmgr; dncr; dtni; dvu; eba; eca; ecc; ece; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; gv; hal; hin; lpl; map; mba; mbo; mja; mlo; mma; mpa; msu; mtc; mth; mtu; nfa; nph; nwi; pae; pfl; pha; plu; ppu; psb; psp; pst; pub; rba; reu; rpa; rso; rsp; sco; sec; sil; sma; sme; son; spb; spt; spz; sth; stm; stt; sty; syc; syw; vch; vfi; vvu; vvy; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; aav; abo; aha; aph; azo; bam; bch; bcn; bmf; bpm; bte; bxe; cff; chu; eci; ecp; ecsv; emte; fal; fra; gfo; gvi; hac; hpa; hso; ko; lsa; mav; mes; msm; mst; pen; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; sgl; sph; spi; spj; spk; sru; syf; xcv; ypa; ypn; hsa; asp62977; bhen283166; bjap224911; bmel359391; bpse28450; bqui283165; ceff196164; cpel335992; ecol83334-1; mlot381; mtbcdc; nwin323098; reut264198; rpal258594; rsph272943; scoe1902; smel382; spom246200; aau; afm; ani; aor; apl; baa; ban; bat; bay; bbt; bca; bcz; bml; bmn; bmv; bov; bpd; bpl; bra; btk; cbd; cbo; ccv; cha; cmi; dno; dsy; dyli; eath; ecv; eles; esof; evvi; ezma; ftw; har; hbu; llm; mbb; mfa; mms; mmw; mpt; msi; nha; nis; nmc; ots; pau; rci; saa; sab; sen; sep; ser; sit; ssa; ssp; sun; syr; syx; tet; tfu; tth; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: drug