Standard Compound Records

Database Entry: cq_00114

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid
Synonyms:4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;114-63-6;16782-08-4;4-Carboxyphenol;4-HYDROXYBENZOIC ACID;4-Hydroxybenzoesaeure;99-96-7;AI3-01003;Acido p-idrossibenzoico [Italian];Benzoic acid, 4-hydroxy-;Benzoic acid, p-hydroxy-;EINECS 202-804-9;HSDB 7233;Kyselina 4-hydroxybenzoova [Czech];NSC 4961;p-Hydroxybenzoic acid;p-Oxybenzoesaure [German];p-Salicylic acid;4-hydroxybenzoic acid;HMDB00500;;4-Hydroxy-benzoesaeure;4-hydroxy-benzoate;4-hydroxy-benzoic acid;Paraben-acid;p-Carboxyphenol;p-Hydroxybenzoate;p-Salicylate;p-hydroxy-Benzoate;p-hydroxy-Benzoic acid
Molecular Weight:138.12074
Formula:C7H6O3
CAS:114-63-6;16782-08-4;99-96-7
Isomeric SMILES:C1=CC(=CC=C1C(=O)O)O
Canonical SMILES:C1=CC(=CC=C1C(=O)O)O
InChI:InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Experimental Water Solubility:5.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:12 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.58 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.58 [Predicted by ALOGPS]; 1.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00156
PubChem SID:150542
PubChem CID:135
ChemIDplus:000099967
CHEBI:30763
HMDB:|HMDB00500|
PDB Component ID:|PHB|
MetaCyc ID:|4-hydroxybenzoate|
UM-BBD ID:|c0104|
BMRB ID:|4_hydroxybenzoic_acid;4_hydroxybenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00060 || expnmr_00606 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00500||

HMDB_EXPERIMENTAL_HSQC: HMDB00500||

HMDB_PREDICTED_HNMR: HMDB00500 ||

HMDB_PREDICTED_CNMR: HMDB00500 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312910,16,511131.5139.581N_A131.5
2C313911,16,621131.5141.859N_A131.5
3C310812,15,333116.0119.112N_A115.0
4C311813,15,443116.0122.018N_A115.0
5C4161212,13,1455123.0127.673N_A121.4
6C4151110,11,966163.5170.685N_A161.6
7C4141016,8,777169.5177.352N_A167.5
8O9715,288N_AN_AN_AN_A
9O8614,199N_AN_AN_AN_A
10O7514109N_AN_AN_AN_A
11H5412N_AN_A8.039.355N_AN_A
12H6413N_AN_A8.039.681N_AN_A
13H3310N_AN_A6.947.470N_AN_A
14H4311N_AN_A6.948.249N_AN_A
15H229N_AN_A9.834.910N_AN_A
16H118N_AN_A12.86.339N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00500||

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; ago; ana; atc; ath; atu; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bhe; bja; bld; bli; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cal; cbu; ccr; cef; cgb; cgl; cme; cne; cps; dar; ddha; dfru; dkla; dkwa; dme; dmgr; dncr; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; e; vu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gvi; hma; hsa; ilo; lic; lil; map; mca; mlo; mma; mmu; neu; ngo; nma; nme; nph; oih; pae; pfl; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; reu; rpa; rso; sce; sco; sec; sfl; sfx; sil; sma; sme; son; spo; sp; stm; stt; sty; syn; syw; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; ype; ypk; ypm; yps; aae; aau; abo; aeh; afu; ama; ape; art; ava; azo; bam; bch; bcn; bfl; bha; bma; bmb; bmf; bpm; bpn; bte; btl; bxe; cab; cca; chy; cje; cjr; cmu; cpa; cpj; cpn; cpt; csa; cta; ctr; cvi; cya; cyb; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; dde; ddpo; dge; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; eci; ecn; ecp; ecsv; ehvu; emte; erg; eru; erw; esja; espu; fal; fra; ftf; ftl; ftu; gfo; gme; gox; gsu; hal; hdu; hhe; hpj; hpy; hso; hwa; jan; ko; lpf; lpn; lpp; mac; mag; mav; mba; mes; mja; mka; mmp; msm; mst; mta; mth; mxa; nar; net; nmu; noc; nwi; osa; pab; pai; par; pat; pca; pde; pen; pfo; pfu; pho; pmi; pmn; pna; pol; pto; rbe; rco; rde; reh; ret; rfe; rfr; rha; rle; rme; rno; rpb; rpc; rpd; rpe; rpr; rru; rsp; rty; rxy; sai; sat; sbo; sdy; sgl; she; shm; sit; spt; sru; ssn; sso; sth; sto; sus; syc; syd; sye; syf; syg; tac; tbd; tcx; tdn; tel; ter; tko; tvo; wbm; wbr; wol; wsu; xfa; xft; xoo; ypa; ypn; zmo; aaeo63363; afer243159; aful2234; amar234826; apha212042; asp62977; asp76114; avar240292; babo262698; bbac264462; bbro518; bflo203907; bhal86665; bhen283166; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsui204722; bthe226186; caulo; cblo203907; cblo291272; cbur227377; ceff196164; cglu196627-1; cglu196627; cjej192222; cjej195099; cmur83560; cpel335992; cpne115711; cpne182082; ctet212717; cvio243365; daro159087; ddes207559; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hmar272569; hpyl85963; hsp64091; iloi283942; lint189518; lpla220668; lpne272624; lpne297245; lpne297246; mace188937; mbar269797; mcap243233; mjan243232; mkan190192; mlot381; mtbcdc; mtbrv; neur228410; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nsp103690; nwin323098; paer178306; paer287; parc259536; pcar338963; pfa; pfur186497; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; save227882; sboy300268; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sfle198214; smel382; sone211586; spom246200; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe292459; taci2303; tcru317025; tden292415; telo197221; tkod69014; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; acb; acr; ade; afm; aha; ajs; ang; ani; aor; aph; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cel; cfa; cfe; cmi; dpkn; ech; ecv; eli; fps; fth; ftn; ftw; gga; hac; har; hch; hha; hne; hpa; llm; maq; mbb; mbu; mfa; mhu; mmr; mmw; nha; nmc; nse; oan; pap; pau; pcr; pic; pin; pnu; ppf; rci; rma; sal; saz; sbl; sde; sdn; sen; sfr; sfv; shn; shw; slo; smd; spu; swo; syr; syx; tan; vei; xau; xom; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: