Standard Compound Records

Database Entry: cq_01819

2D-Structure

3D-Structure

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Basic Information

Name:Naphthalene-1,2-diol;1,2-Naphthalenediol;beta-Naphthohydroquinone;1,2-Dihydroxynaphthalene
Synonyms:Naphthalene-1,2-diol;1,2-Naphthalenediol;beta-Naphthohydroquinone;1,2-Dihydroxynaphthalene;1,2-DIHYDROXYNAPHTHALENE;574-00-5;67293-06-5;EINECS 209-365-2;NSC 401609;naphthalene-1,2-diol
Molecular Weight:160.16932
Formula:C10H8O2
CAS:574-00-5;67293-06-5
Isomeric SMILES:C1=CC=C2C(=C1)C=CC(=C2O)O
Canonical SMILES:C1=CC=C2C(=C1)C=CC(=C2O)O
InChI:InChI=1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
Experimental Water Solubility:
Predicted Water Solubility:0.72 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.06 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03012
PubChem SID:154619
PubChem CID:11318
ChemIDplus:000574005
CHEBI:17435
HMDB:
PDB Component ID:
MetaCyc ID:|NAPHTHALENE-12-DIOL|
UM-BBD ID:|c0129|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,14,311124.5N_AN_AN_A
2C3121211,15,422127.0N_AN_AN_A
3C3141411,19,633127.5N_AN_AN_A
4C3151512,20,744120.0N_AN_AN_A
5C3161613,19,855123.0N_AN_AN_A
6C3131316,17,566118.0N_AN_AN_A
7C4191914,16,2077130.0N_AN_AN_A
8C4202015,19,1888127.0N_AN_AN_A
9C4171713,18,999138.5N_AN_AN_A
10C4181820,17,101010162.5N_AN_AN_A
11O9917,11111N_AN_AN_AN_A
12O101018,21212N_AN_AN_AN_A
13H3311N_AN_A7.38N_AN_AN_A
14H4412N_AN_A7.67N_AN_AN_A
15H6614N_AN_A8.19N_AN_AN_A
16H7715N_AN_A8.08N_AN_AN_A
17H8816N_AN_A7.47N_AN_AN_A
18H5513N_AN_A6.82N_AN_AN_A
19H119N_AN_A9.83N_AN_AN_A
20H2210N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:160.052429501
C13N14 Mass data:170.085977879
C12N15 Mass data:160.052429501
C13N15 Mass data:170.085977879

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbr; bhe; bja; bmb; bme; bms; bpa; bpe; bqu; bur; cef; cgb; cgl; cne; dcnb; ddha; dmgr; dncr; eba; ece; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; map; mlo; nwi; ppu; pub; reu; rpa; rso; sco; sec; sil; sme; spt; stm; stt; sty; aav; azo; bam; bch; bcn; bmf; bta; bxe; cal; dame; dbmo; dcin; dfru; dre; dtni; eath; ecsv; emte; espu; evvi; fra; hsa; ko; mes; mmu; osa; pol; ptr; reh; ret; rfr; rha; rle; rno; rpb; rpc; rpd; rpe; rsp; sgl; ssc; meta; aeh; afm; ago; ana; ani; aor; ath; baa; ban; bar; bat; bbt; bca; bce; bcl; bcz; bld; bli; bma; bpm; bps; bra; bsu; bte; btk; btl; cfa; daga; dkwa; dyli; ebna; egar; ehan; elco; eles; elsa; epba; eppa; esof; ezma; fal; fps; gga; gvi; hwa; lic; lil; llm; mmw; mxa; nha; oih; pen; pic; pma; pmi; pmm; pmt; rba; rde; rme; sen; sit; spu; sye; syg; syn; syr; syw; syx; tcx; ter; tet; tth; ttj; vfi
Location:Fridge C UW Box 3 G7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: