Standard Compound Records

Database Entry: cq_00405

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate
Synonyms:4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;1-Amino-4-carboxybenzene;150-13-0;4-27-00-07875 (Beilstein Handbook Reference);4-AMINOBENZOIC ACID;4-Carboxyaniline;8014-65-1;AI3-02436;Acido p-aminobenzoico [Italian];Acidum paraminobenzoicum;Amben;Anti-chromotrichia factor;Anticanitic vitamin;BRN 0471605;Bacterial vitamin H1;Benzoic acid, 4-amino-;Benzoic acid, p-amino-;CCRIS 6209;Caswell No. 033B;Chromotrichia factor;EINECS 205-753-0;EPA Pesticide Chemical Code 233300;HSDB 6840;Hachemina;Kyselina p-aminobenzoova [Czech];NSC 7627;PAB;PABA;Pabacyd;Pabafilm;Pabamine;Papacidum;Paraminol;Paranate;Potaba;RVPaba Lipstick;Romavit;Rvpaba;Sunbrella;Super Shade by Coppertone;Trichochromogenic factor;Vitamin BX;Vitamin H';p-Aminobenzoic acid;p-Carboxyaniline;p-Carboxyphenylamine;para-Aminobenzoic acid;4-aminobenzoic acid;HMDB01392;;4-Carboxyphenylamine;Actipol;Aminobenzoic acid;Aniline-4-carboxylate;Aniline-4-carboxylic acid;Anticantic vitamin;Antichromotrichia factor;Kyselina p-aminobenzoova;Pabagel;Pabanol;Trochromogenic factor;acido p-aminobenzoico;gamma-Aminobenzoic acid;p-amino-Benzoic acid;para-aminobenzoate
Molecular Weight:137.13598
Formula:C7H7NO2
CAS:150-13-0;8014-65-1
Isomeric SMILES:C1=CC(=CC=C1C(=O)O)N
Canonical SMILES:C1=CC(=CC=C1C(=O)O)N
InChI:InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Experimental Water Solubility:6.11 mg/mL [YALKOWSKY,SH & HE,Y (2003)]
Predicted Water Solubility:4.63 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.83 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.78 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00568
PubChem SID:152180
PubChem CID:978
ChemIDplus:000150130
CHEBI:30753
HMDB:|HMDB01392|
PDB Component ID:|PAB|
MetaCyc ID:|P-AMINO-BENZOATE|
UM-BBD ID:|c0550|
BMRB ID:|4_aminobenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00023 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01392||

HMDB_EXPERIMENTAL_HSQC: HMDB01392||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141012,17,611131.0N_AN_A131.2
2C3151013,17,721131.0N_AN_A131.2
3C312914,16,433116.0N_AN_A112.7
4C313915,16,543116.0N_AN_A112.7
5C4171214,15,1155120.0N_AN_A117.4
6C4161112,13,1066153.5N_AN_A152.6
7C411817,9,877169.5N_AN_A167.9
8N10716,2,388N_AN_AN_AN_A
9O9611,199N_AN_AN_AN_A
10O8511109N_AN_AN_AN_A
11H6414N_AN_A7.81N_AN_AN_A
12H7415N_AN_A7.81N_AN_AN_A
13H4312N_AN_A6.67N_AN_AN_A
14H5313N_AN_A6.67N_AN_AN_A
15H2210N_AN_A5.85N_AN_AN_A
16H3210N_AN_A5.85N_AN_AN_A
17H119N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01392||

C12N14 Mass data:137.047678474
C13N14 Mass data:144.071162339
C12N15 Mass data:138.044713367
C13N15 Mass data:145.068197232

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; atu; ava; baa; ban; bar; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cta; cte; ctr; cvi; daga; da; e; dar; dcgr; dcnb; ddha; ddi; deh; det; dkla; dkwa; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; egra; ehvu; eosa; erg; eru; erw; esbi; esof; estu; etae; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; ilo; lic; lil; lin; lla; l; f; lmo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mca; mle; mlo; mma; mpa; msu; mtc; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rfe; rpa; rso; rsp; sac; sag; sak; sam; san; sar; s; s; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; stl; stm; stt; sty; syc; syn; syw; tac; tbd; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; y; m; yps; zmo; hsa; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; ayw; azo; bam; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; chu; cno; cpf; cph; cpr; csa; cya; cyb; dame; dde; dge; dvl; ech; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lmf; lsa; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sas; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypm; ypn; aaeo63363; afer243159; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; laci272621; lint189518; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mjan243232; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpul2107; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; tcru317025; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; cdf; cfe; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftw; gur; har; kra; lbj; lbu; lip; llm; lre; mbb; mbn; mem; mgi; mjl; mms; mmw; mpt; nis; nmc; oan; pap; pas; pau; pcl; pla; pmb; pmc; pme; pmg; pmy; pnu; ppf; prw; pvi; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; smd; spc; spf; ssa; sth; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: