Standard Compound Records

Database Entry: cq_08060

2D-Structure

3D-Structure

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Basic Information

Name:Phenanthracene;Phenanthrene
Synonyms:Phenanthracene;Phenanthrene;85-01-8;AI3-00790;CCRIS 1233;Coal tar pitch volatiles: phenanthrene;EINECS 201-581-5;HSDB 2166;NSC 26256;PHENANTHRENE;Phenanthren [German];Phenanthrene, pure;Phenanthrin;Ravatite;phenanthrene
Molecular Weight:178.2292
Formula:C14H10
CAS:85-01-8
Isomeric SMILES:C1=CC=C2C(=C1)C=CC3=CC=CC=C32
Canonical SMILES:C1=CC=C2C(=C1)C=CC3=CC=CC=C32
InChI:InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Experimental Water Solubility:1.15 mg/L [SCHWARZ,FP (1977)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.46 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11422
PubChem SID:149791
PubChem CID:995
ChemIDplus:000085018
CHEBI:28851
HMDB:
PDB Component ID:
MetaCyc ID:|PHENANTHRENE-RING|
UM-BBD ID:|c0431|
BMRB ID:|phenanthrene|

NMR related

MMCD Experimental_NMR: expnmr_00583 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311613,15,111126.5N_AN_A126.3
2C312614,16,221126.5N_AN_A126.3
3C313711,17,333126.5N_AN_A126.4
4C314712,18,443126.5N_AN_A126.4
5C315811,21,555128.5N_AN_A128.3
6C316812,22,665128.5N_AN_A128.3
7C317913,23,777122.5N_AN_A122.4
8C318914,24,887122.5N_AN_A122.4
9C3191020,21,999126.5N_AN_A126.6
10C3201019,22,10109126.5N_AN_A126.6
11C4211115,19,231111133.5N_AN_A130.1
12C4221116,20,241211133.5N_AN_A130.1
13C4231217,21,241313131.5N_AN_A131.9
14C4241218,22,231413131.5N_AN_A131.9
15H1111N_AN_A7.82N_AN_AN_A
16H2112N_AN_A7.82N_AN_AN_A
17H3213N_AN_A7.88N_AN_AN_A
18H4214N_AN_A7.88N_AN_AN_A
19H5315N_AN_A8.12N_AN_AN_A
20H6316N_AN_A8.12N_AN_AN_A
21H7417N_AN_A8.93N_AN_AN_A
22H8418N_AN_A8.93N_AN_AN_A
23H9519N_AN_A7.71N_AN_AN_A
24H10520N_AN_A7.71N_AN_AN_A

Mass Spectra related

C12N14 Mass data:178.078250321
C13N14 Mass data:192.12521805
C12N15 Mass data:178.078250321
C13N15 Mass data:192.12521805

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; cvi; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dtni; dyli; eath; egma; egra; ehvu; elco; eles; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hsa; map; mbo; mlo; mmu; mtc; mtu; nfa; nph; pha; psp; rba; rpa; rsp; sco; ep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; hwa; ko; mav; msm; pen; rde; reh; ret; reu; rha; rle; saa; sab; sep; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cfa; dno; ftw; llm; mfa; mms; ots; rme; sen; spo; ypi
Location:Fridge C UW Box 6 B4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: