Standard Compound Records

Database Entry: cq_00330

2D-Structure

3D-Structure

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Basic Information

Name:Quinone;p-Benzoquinone;Chinone;2,5-Cyclohexadiene-1,4-dione
Synonyms:Quinone;p-Benzoquinone;Chinone;2,5-Cyclohexadiene-1,4-dione;1,4-BENZOQUINONE;1,4-Benzoquine;1,4-Cyclohexadiene dioxide;1,4-Cyclohexadienedione;1,4-Diossibenzene [Italian];1,4-Dioxy-benzol [German];1,4-Dioxybenzene;106-51-4;AI3-09068;Benzo-chinon [German];Benzoquinone;Benzoquinone [UN2587] [Poison];CCRIS 933;Caswell No. 719C;Chinon [Dutch, German];Cyclohexadienedione;EINECS 203-405-2;EPA Pesticide Chemical Code 059805;HSDB 1111;NCI-C55845;NSC 36324;RCRA waste no. U197;RCRA waste number U197;Steara pbq;UN2587;USAF P-220;p-Chinon [German];p-Quinone;para-Benzoquinone;para-Quinone;cyclohexa-2,5-diene-1,4-quinone;cyclohexa-2,5-diene-1,4-dione;1,4-Diossibenzene;1,4-Dioxy-benzol;Benzo-1,4-quinone;Benzo-chinon;Benzoquinone [UN2587];Chinon;Cyclohexadiene-1,4-dione;Eldoquin;Hydroquinone;Lopac-B-1266;Quinone1,4-Benzoquinone;Semiquinone anion;p-Chinon;semiquinone radicals
Molecular Weight:108.09476
Formula:C6H4O2
CAS:106-51-4
Isomeric SMILES:C1=CC(=O)C=CC1=O
Canonical SMILES:C1=CC(=O)C=CC1=O
InChI:InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
Experimental Water Solubility:11.1 mg/mL at 18 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:46.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.20 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.21 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00472
PubChem SID:150912
PubChem CID:4650
ChemIDplus:000106514
CHEBI:16509
HMDB:|HMDB03364|
PDB Component ID:
MetaCyc ID:|CPD-385||P-BENZOQUINONE|
UM-BBD ID:|c0261|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00308 ||

HMDB_EXPERIMENTAL_HNMR: HMDB03364||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O521177N_AN_AN_AN_A
2C41145,7,955185.5N_AN_A187.20
3C37311,8,111137.0N_AN_A136.44
4C3837,12,221137.0N_AN_A136.44
5C41248,6,1065185.5N_AN_A187.20
6O621287N_AN_AN_AN_A
7C310312,9,441137.0N_AN_A136.44
8C39311,10,331137.0N_AN_A136.44
9H117N_AN_A6.78N_AN_A6.8
10H218N_AN_A6.78N_AN_A6.8
11H4110N_AN_A6.78N_AN_A6.8
12H319N_AN_A6.78N_AN_A6.8

Mass Spectra related

C12N14 Mass data:108.021129373
C13N14 Mass data:114.041258399
C12N15 Mass data:108.021129373
C13N15 Mass data:114.041258399

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; baa; ban; bat; bba; bbr; bca; bcl; bcz; bfs; bja; bld; bli; bma; bme; bps; bth; btk; bur; cac; cgb; cgl; cme; cps; cvi; daga; dar; dcbr; dcin; ddha; ddpo; dfru; dkla; dme; dmgr; dncr; dps; dsmi; dtan; dtni; dvu; dyli; eath; eca; ecc; ece; ecj; eco; ecs; efa; egma; egra; ehan; ehi; ehvu; e; es; elsa; emtr; epba; epta; esbi; esof; estu; etae; evvi; ezma; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mlo; mma; mmu; mtc; mtu; neu; nfa; nph; par; pgi; pha; plu; pmu; ppu; psp; rba; rso; rsp; sco; sec; sep; ser; sfl; sfx; sma; sme; son; spt; ssp; stm; stt; sty; tfu; tte; tth; vch; vpa; vvu; vvy; ype; ypk; yp; yps; zmo; aau; abo; aha; aph; azo; bfr; bmf; bpm; bta; bte; bxe; cel; chu; dde; dre; ech; ecp; eles; emte; esja; espu; fal; fra; fth; gfo; hch; hin; hne; hso; ko; lwe; mav; msm; osa; pca; pen; ptr; rde; reh; ret; reu; rfr; rha; rle; rme; saa; sab; ssc; tbr; xla; meta; afm; ani; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cef; cfa; cmi; dno; ftw; gga; llm; mbb; mfa; mms; nha; nmu; nwi; ots; pap; pfo; rno; rpb; rxy; sen; shn; smd; spu; sus; xtr; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: