Standard Compound Records

Database Entry: cq_00059

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Catechol;1,2-Benzenediol;o-Benzenediol;1,2-Dihydroxybenzene;Brenzcatechin;Pyrocatechol
Synonyms:Catechol;1,2-Benzenediol;o-Benzenediol;1,2-Dihydroxybenzene;Brenzcatechin;Pyrocatechol;120-80-9;16474-89-8;16474-90-1;2-Hydroxyphenol;20244-21-7;37349-32-9;4-06-00-05557 (Beilstein Handbook Reference);AI3-03995;BRN 0471401;Benzene, o-dihydroxy-;C.I. 76500;C.I. Oxidation Base 26;CATECHOL;CCRIS 741;CI 76500;CI Oxidation Base 26;Catechin (phenol);Catechol (phenol);Durafur developer C;EINECS 204-427-5;Fouramine PCH;Fourrine 68;HSDB 1436;Katechol [Czech];NCI-C55856;NSC 1573;Oxyphenic acid;PYROCATECHOL;Pelagol Grey C;Phthalhydroquinone;Pyrocatechin;Pyrocatechine;Pyrocatechinic acid;Pyrocatechuic acid;Pyrokatechin [Czech];Pyrokatechol [Czech];o-Dihydroxybenzene;o-Dioxybenzene;o-Diphenol;o-Hydroquinone;o-Hydroxyphenol;o-Phenylenediol;ortho-Benzenediol;ortho-Dihydroxybenzene;ortho-Dioxybenzene;ortho-Hydroquinone;ortho-Hydroxyphenol;ortho-Phenylenediol;pyrocatechol;benzene-1,2-diol;HMDB00957;;Oxyphenate;Phthalic alcohol
Molecular Weight:110.11064
Formula:C6H6O2
CAS:120-80-9;16474-89-8;16474-90-1;20244-21-7;37349-32-9
Isomeric SMILES:C1=CC=C(C(=C1)O)O
Canonical SMILES:C1=CC=C(C(=C1)O)O
InChI:InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Experimental Water Solubility:461.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:77.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.88 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.74 [Predicted by ALOGPS]; 1.214 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00090
PubChem SID:151602
PubChem CID:289
ChemIDplus:000120809
CHEBI:18135
HMDB:|HMDB00957|
PDB Component ID:|CAQ|
MetaCyc ID:|CATECHOL|
UM-BBD ID:|c0097|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00346 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00957||

HMDB_EXPERIMENTAL_HSQC: HMDB00957||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39510,11,311123.0N_AN_A124.1
2C31059,12,421123.0N_AN_A124.1
3C31169,13,533117.5N_AN_A119.3
4C312610,14,643117.5N_AN_A119.3
5C413711,14,755147.5N_AN_A147.1
6C414712,13,865147.5N_AN_A147.1
7O7413,177N_AN_AN_AN_A
8O8414,287N_AN_AN_AN_A
9H329N_AN_A6.8N_AN_AN_A
10H4210N_AN_A6.8N_AN_AN_A
11H5311N_AN_A6.56N_AN_AN_A
12H6312N_AN_A6.56N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H218N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00957||

C12N14 Mass data:110.036779437
C13N14 Mass data:116.056908464
C12N15 Mass data:110.036779437
C13N15 Mass data:116.056908464

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bhe; bja; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bur; cal; cef; cgb; cgl; cne; dar; dcnb; ddha; dmgr; dncr; eba; ece; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; ftu; map; mlo; noc; nwi; pae; pfl; pfo; ppu; pub; reu; rpa; rso; rsp; sai; sco; sec; sil; sme; spt; sso; s; m; sto; stt; sty; vfi; hsa; aav; ajs; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; dge; fra; ftf; fth; jan; ko; mav; mes; mkm; mmc; msm; nar; pcr; pde; pen; pna; pol; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rxy; sgl; sit; stm; xac; xcb; xcc; xcv; xoo; aaeo63363; aful2234; amar234826; anae240017; aper56636; asp62977; asp76114; bant191218; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; deth61435; dvul882; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; nmen491; nmen65699; noce323261; nsp103690; nwin323098; oihe182710; paer287; past100379; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; abo; afm; ana; ang; ani; aor; ath; baa; ban; bar; bat; bay; bbt; bca; bce; bcl; bcz; bld; bli; bml; bmn; bmv; bpd; bpl; bra; bsu; btk; bvi; cbo; ccr; cel; cjk; cme; cmi; daga; dame; dbmo; dcbr; dcin; ddi; dfru; dme; eath; ebna; egar; ehan; elco; eles; elsa; emte; epba; eppa; esof; evvi; ezma; fal; ftl; ftw; gfo; gvi; hwa; lma; lsa; lsl; mbb; mbo; mca; mgi; mjl; mle; mmw; mpa; mpt; mtc; mtu; nfa; nha; oih; osa; pap; pat; pau; pic; plu; pmt; psp; rba; rde; rrs; sen; sfv; sma; spa; spb; sph; spi; spj; spk; spo; spz; swi; syc; syd; sye; syf; syg; syn; syr; syw; syx; tbr; tcr; tet; tfu; vei; xfa; xft; xom
Location:Fridge C UW Box 1 A5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_01151|
Comments: