Standard Compound Records

Database Entry: cq_00106

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid
Synonyms:Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid;108-95-2;139-02-6;14534-23-7;50356-25-7;8002-07-1;AI3-01814;Acide carbolique [French];Anbesol;Baker's P & S liquid & Ointment;Baker's P and S Liquid and Ointment;Benzene, hydroxy-;CCRIS 504;Campho-Phenique Cold Sore Gel;Campho-Phenique Gel;Campho-Phenique Liquid;Carbolic acid;Carbolic oil;Carbolsaure [German];Caswell No. 649;EINECS 203-632-7;EPA Pesticide Chemical Code 064001;FEMA No. 3223;Fenol [Dutch, Polish];Fenolo [Italian];HSDB 113;Izal;Liquid phenol;Monohydroxybenzene;Monophenol;NCI-C50124;NSC 36808;Oxybenzene;PHENOL;Paoscle;PhOH;Phenol (or solutions with 5% or more phenol);Phenol [JAN];Phenol alcohol;Phenol solutions [UN2821] [Poison];Phenol, liquefied;Phenol, molten [UN2312] [Poison];Phenol, pure;Phenol, solid [UN1671] [Poison];Phenole [German];Phenyl alcohol;Phenyl hydrate;Phenyl hydroxide;Phenylic alcohol;RCRA waste no. U188;RCRA waste number U188;UN 1671 (solid);UN 2312 (molten);UN1671;UN2312;UN2821;Un 2812 (solution);phenol;HMDB00228;;carbolate;phenylalcohol;Baker's p and s;Monohydroxy benzene;Phenic
Molecular Weight:94.11124
Formula:C6H6O
CAS:108-95-2;139-02-6;14534-23-7;50356-25-7;8002-07-1
Isomeric SMILES:C1=CC=C(C=C1)O
Canonical SMILES:C1=CC=C(C=C1)O
InChI:InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
Experimental Water Solubility:82.8 mg/mL [SOUTHWORTH,GR & KELLER,JL (1986)]
Predicted Water Solubility:47.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.46 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.39 [Predicted by ALOGPS]; 1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00146
PubChem SID:151081
PubChem CID:996
ChemIDplus:000108952
CHEBI:15882
HMDB:|HMDB00228|
PDB Component ID:|IPH|
MetaCyc ID:|PHENOL|
UM-BBD ID:|c0128|
BMRB ID:|Phenol|

NMR related

MMCD Experimental_NMR: expnmr_00292 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00228||

HMDB_PREDICTED_HNMR: HMDB00228 ||

HMDB_PREDICTED_CNMR: HMDB00228 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3869,10,211121.5N_AN_A120.9
2C3978,11,322130.0N_AN_A129.7
3C31078,12,432130.0N_AN_A129.7
4C31189,13,544116.0N_AN_A115.4
5C312810,13,654116.0N_AN_A115.4
6C413911,12,766158.5N_AN_A155.2
7O7513,177N_AN_AN_AN_A
8H228N_AN_A6.99N_AN_AN_A
9H339N_AN_A7.09N_AN_AN_A
10H4310N_AN_A7.09N_AN_AN_A
11H5411N_AN_A6.73N_AN_AN_A
12H6412N_AN_A6.73N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00228||

C12N14 Mass data:94.0418648147
C13N14 Mass data:100.061993841
C12N15 Mass data:94.0418648147
C13N15 Mass data:100.061993841

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; atc; ath; atu; bba; bbr; bca; bce; bcz; bja; bld; bms; bpa; bpe; bps; bth; btk; bur; cal; cel; cgl; cme; cmu; cne; cps; cta; ctc; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dyli; ea; h; eba; ebna; egar; egma; egra; ehi; emtr; eosa; fnu; ftu; gka; gvi; hal; hdu; hin; hit; hma; hpy; hsa; lpf; lpl; lpn; lpp; mac; map; mba; mbo; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; nph; oih; pae; pai; pfa; pha; pmu; ppr; psp; pst; rba; rno; rpa; rso; rsp; sac; sai; sak; sav; sce; sco; ser; sil; sma; sme; son; spb; spo; spz; sso; stc; sth; stl; tbr; tcr; tde; tpv; tte; vch; vfi; vpa; vvu; vvy; wol; xac; xcb; xcc; xfa; xft; xoo; aau; abo; aha; azo; bbk; bci; bpm; bte; btl; bxe; cab; cca; cff; chu; cno; cpa; cpf; cpj; cpn; cpt; cya; cyb; dde; eath; eci; eco; ecsv; emte; esja; fal; fra; ftf; fth; gbe; gfo; hne; hwa; ko; ldb; lma; lsa; lsl; lwe; msm; mst; mxa; nmu; osa; pat; pcu; pen; pol; ptr; rde; reh; ret; reu; rha; rme; saa; sab; sao; sat; she; spd; sph; spi; spj; spk; sru; tbd; xcv; asp76114; bbac264462; bhal86665; bjap224911; bthe226186; ceff196164; cglu196627-1; cglu196627; ctet212717; dpsy177439; ecol83334-1; fnuc190304; frant; gkau235909; lpne272624; mace188937; mbar269797; mlot381; nfar247156; psp117; sthe292459; tden243275; tthe300852; tvol50339; vfis312309; xaxo190486; xcam314565; ade; afm; ana; ani; aor; apl; baa; ban; bar; bat; bay; bbt; bcl; bli; bmb; bme; bmf; bmn; bmv; bov; bpd; bpl; bra; bsu; bta; cba; cbd; cbf; cbh; cbo; ccr; ccv; cdf; cef; cfa; cfe; cgb; cjk; ckl; cmi; dge; dpkn; dsy; ece; ecj; ecs; ecsi; ehan; ehvu; elco; eles; elsa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fps; ftl; ftn; ftw; gga; har; llm; mav; mbb; mca; mfa; mhu; mms; mpt; msi; nar; nmc; pap; pic; plu; pmt; ppu; rci; rfr; rpb; rpc; rpd; rpe; rrs; sdn; sen; sfv; sfx; shn; spa; spu; ssa; sto; syc; syd; sye; syf; syg; syn; syr; syw; syx; tan; tfu; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: