Standard Compound Records

Database Entry: cq_00127

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid
Synonyms:Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid;65-85-0;8013-63-6;AI3-0310;AI3-03710;Acide benzoique [French];Acido benzoico [Italian];BENZOIC ACID;Benzeneformic acid;Benzenemethanoic acid;Benzoate (VAN);Benzoesaeure GK;Benzoesaeure GV;Benzoesaeure [German];Benzoic acid (natural);Benzoic acid [USAN:JAN];Benzoic acid, tech.;CCRIS 1893;Carboxybenzene;Caswell No. 081;E 210;EINECS 200-618-2;EPA Pesticide Chemical Code 009101;FEMA No. 2131;Flowers of benjamin;Flowers of benzoin;HA 1;HA 1 (acid);HSDB 704;Kyselina benzoova [Czech];NSC 149;Phenylcarboxylic acid;Retarder BA;Retardex;Salvo liquid;Solvo powder;Tenn-Plas;Unisept BZA;benzoic acid;BENZOICACIDAR;Benzenecarboxylate;Benzeneformate;Benzenemethanoate;Benzenemethonate;Benzenemethonic acid;Benzoesaeure;Benzoic acid sodium salt;Diacylate;Diacylic acid;Dracylate;Kyselina benzoova;Nipacide;Oracylate;Oracylic acid;Phenylcarboxylate;Phenylformate;Predominantly benzoate;Predominantly benzoic acid;Retarded BA;SODIUM BENZOATE I.P / B.P.;Salvo;Salvo powder;Sodium benzoate;a 1;acide benzoique;alvo liquid;benzoic acid extra pure;benzoic acid gr;henylcarboxy;olvo powder;sodium benzoate gr
Molecular Weight:122.12134
Formula:C7H6O2
CAS:65-85-0;8013-63-6
Isomeric SMILES:C1=CC=C(C=C1)C(=O)O
Canonical SMILES:C1=CC=C(C=C1)C(=O)O
InChI:InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Experimental Water Solubility:3.4 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:7.33 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.72 [Predicted by ALOGPS]; 1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00180
PubChem SID:149085
PubChem CID:243
ChemIDplus:000065850
CHEBI:30746
HMDB:|HMDB01870|
PDB Component ID:|BEZ|
MetaCyc ID:|BENZOATE|
UM-BBD ID:|c0121|
BMRB ID:|Benzoate|

NMR related

MMCD Experimental_NMR: expnmr_00302 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01870||

HMDB_EXPERIMENTAL_CNMR: HMDB01870||

HMDB_EXPERIMENTAL_HSQC: HMDB01870||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39710,11,211134.0N_AN_A133.81
2C31089,12,322128.5N_AN_A128.47
3C31189,13,432128.5N_AN_A128.47
4C312910,15,544130.5N_AN_A130.21
5C313911,15,654130.5N_AN_A130.21
6C4151112,13,1466130.0N_AN_A129.34
7C4141015,8,777169.5N_AN_A172.54
8O8614,188N_AN_AN_AN_A
9O751498N_AN_AN_AN_A
10H229N_AN_A7.79N_AN_AN_A
11H3310N_AN_A7.65N_AN_AN_A
12H4311N_AN_A7.65N_AN_AN_A
13H5412N_AN_A8.13N_AN_AN_A
14H6413N_AN_A8.13N_AN_AN_A
15H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01870||

C12N14 Mass data:122.036779437
C13N14 Mass data:129.060263301
C12N15 Mass data:122.036779437
C13N15 Mass data:129.060263301

Miscellanea

Order_Status:DONE
Organism:aci; afu; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bbr; bbu; bca; bce; bcl; bcz; bja; bld; bli; blo; bma; bme; bpa; bpe; bps; bsu; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cje; cjk; cjr; cpe; cps; cte; cvi; daga; dame; dar; dcbr; dcgr; dcin; dcnb; ddha; ddpo; det; dfru; dkla; dkwa; dme; dmgr; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gka; gsu; gvi; hhe; hma; hpj; hpy; hsa; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; mac; m; p; mba; mbo; mca; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; neu; nfa; noc; nph; nwi; oih; pab; pae; pai; par; pfl; pfo; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rpa; rso; rsp; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; s; m; spn; spr; sps; spt; spy; spz; sso; ssp; stc; stl; stm; sto; stt; sty; syn; syw; tac; tbr; tcr; tde; tfu; tma; tpv; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; ajs; art; azo; baf; bam; bch; bcn; bpm; bte; bxe; cch; cme; cpf; cpr; csa; cyb; dbmo; dde; dge; dncr; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftl; gbe; gme; hac; hch; hha; hpa; hwa; jan; ko; lma; lsa; lsl; lwe; map; maq; mes; mgm; mhu; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; plt; pna; pol; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; sab; sak; sal; sat; sbo; sde; sdn; sdy; sfr; sgl; she; shm; sit; sph; spi; spj; spk; spm; sru; ssn; sus; syd; sye; syf; syg; tbd; tcx; ter; xcv; xla; ypa; ypn; aaeo63363; afer243159; amar234826; aper56636; asp62977; asp76114; avar240292; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; ecol83334-1; erum254945; erum302405; fnuc190304; gkau235909; gmet269799; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpyl85963; hsp64091; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mthe187420; mxan246197; nequ228908; neur228410; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; paer287; past100379; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; psp117; psp264201; ptor263820; rcon781; reut264198; rpro782; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; stok111955; taci2303; tcru317025; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vvul216895; wpip955; wsp80849; wsuc844; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acr; afm; afw; aha; amt; ang; ani; aor; apl; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; cbd; cbe; cdf; cfa; cjd; cjj; ckl; csc; cth; dpkn; drm; ecv; ent; gga; gur; har; hne; lbu; ldb; llm; mav; mbb; mbn; mfa; mgi; mjl; mms; mmw; mpt; oan; pap; pau; pic; pla; pmb; pmf; pmg; pnu; ppf; prw; pvi; rci; rde; rrs; rsh; rsq; sao; sen; sfu; shn; slo; smd; spo; spu; ssa; sun; swi; syr; syx; tan; tet; vco; vei; xau; xom; yen; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc;um-bbd
Similar Structure:|cq_01873|
Comments: