Standard Compound Records

Database Entry: cq_00136

2D-Structure

3D-Structure

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Basic Information

Name:Ethanolamine;Aminoethanol;2-Hydroxyethylamine
Synonyms:Ethanolamine;Aminoethanol;2-Hydroxyethylamine;1-Amino-2-hydroxyethane;141-43-5;2-AMINOETHANOL;2-Amino-1-ethanol;2-Aminoaethanol [German];2-Aminoetanolo [Italian];2-Hydroxyethanamine;9007-33-4;AI3-24219;Aethanolamin [German];CCRIS 6260;Caswell No. 426;Colamine;EINECS 205-483-3;EPA Pesticide Chemical Code 011601;Etanolamina [Italian];Ethanol, 2-amino-;Ethanolamine or ethanolamine solutions [UN2491] [Corrosive];Ethylolamine;Glycinol;Glycinol (monoethanolamine);HSDB 531;Kolamin [Czech];MEA (alcohol);Monoaethanolamin [German];Monoethanolamine;Olamine;Thiofaco M-50;UN2491;USAF EK-1597;beta-Aminoethyl alcohol;beta-Hydroxyethylamine;2-aminoethanol;HMDB00149;;2-Aminoethyl alcohol;2-Ethanolamine;Aethanolamin;ETA;Envision Conditioner PDD 9020;H-Glycinol;MEA;Monoaethanolamin;b-Aminoethanol;b-Aminoethyl alcohol;b-Ethanolamine;b-Hydroxyethylamine;beta-Aminoethanol;beta-ethanolamine;ethanol-amine;2-Amino ethanol;Ethanolamine solution;Hydroxyethylamine;UN 2491
Molecular Weight:61.08308
Formula:C2H7NO
CAS:141-43-5;9007-33-4
Isomeric SMILES:C(CO)N
Canonical SMILES:C(CO)N
InChI:InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2
Experimental Water Solubility:1000.0 mg/mL [RIDDICK,JA et al. (1986)]
Predicted Water Solubility:851 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.31 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.52 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00189
PubChem SID:151996
PubChem CID:700
ChemIDplus:000141435
CHEBI:16000
HMDB:|HMDB00149|
PDB Component ID:|ETA|
MetaCyc ID:|ETHANOL-AMINE|
UM-BBD ID:|c0594|
BMRB ID:|Ethanolamine|

NMR related

MMCD Experimental_NMR: expnmr_00278 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00149||

HMDB_EXPERIMENTAL_CNMR: HMDB00149||

HMDB_EXPERIMENTAL_HSQC: HMDB00149||

HMDB_PREDICTED_HNMR: HMDB00149 ||

HMDB_PREDICTED_CNMR: HMDB00149 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N9611,2,333N_AN_AN_AN_A
2C21189,10,6,71143.9N_AN_A44.6
3C210711,8,4,52263.7N_AN_A64.2
4O8510,144N_AN_AN_AN_A
5H6411N_AN_A2.84N_AN_A2.73
6H7411N_AN_A2.84N_AN_A2.73
7H4310N_AN_A3.79N_AN_A3.54
8H5310N_AN_A3.79N_AN_A3.54
9H229N_AN_A2.0N_AN_A2.82
10H329N_AN_A2.0N_AN_A2.82
11H118N_AN_A4.78N_AN_A2.82

Mass Spectra related

HMDB_MASS_SPEC: HMDB00149||

C12N14 Mass data:61.052763852
C13N14 Mass data:63.0594735276
C12N15 Mass data:62.0497987452
C13N15 Mass data:64.0565084208

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; bma; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; cjk; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; d; wa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gvi; hal; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; jo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mge; mhj; mhp; mhy; mle; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; nph; nwi; oih; pab; pac; pae; pai; par; pfa; pfl; pfo; pfu; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rpa; rso; sac; sai; sam; san; sar; sas; sau; sav; sce; co; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; sth; stm; sto; stt; sty; tac; tbr; tde; tfu; tko; tma; tpa; tte; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; aeh; aha; ajs; azo; bam; bch; bci; bcn; bfr; bpm; bte; btl; bxe; chu; cpf; cpr; cya; cyb; dcnb; dde; dkwa; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hch; hso; hwa; jan; ko; ldb; ljo; lma; lsa; lsl; lwe; mag; maq; mcp; mes; mkm; mmc; msm; mva; nca; net; nmu; noc; osa; pat; pca; pen; pin; plt; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sao; sbo; sco; sdn; sdy; she; shm; sph; spi; spj; spk; sru; ssn; sus; tdn; ter; ypa; ypn; aaeo63363; amar234826; asp62977; asp76114; avar240292; bbac264462; bbro518; bcer226900; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bpar519; bper520; bpse28450; bqui283165; bsub1423; bsui204722; btha57975; bthe226186; cace1488; cbur227377; ccav227941; ceff196164; cglu196627; cjej192222; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; dvul882; ecol83334-1; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hpyl85963; human; iloi283942; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mcap243233; mgen2097; mhyo295358; mkan190192; mlep1769; mlot381; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mxan246197; neur228410; nfar247156; nmen491; nmen65699; noce323261; npha348780; nsp103690; nwin323098; oihe182710; paer287; past100379; pfur186497; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rpal258594; rpro782; rsol305; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe299768; taci2303; tden243275; telo197221; tmar2336; tten119072; tvol50339; twhi203267; uure2130; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; aba; afm; amt; aor; apl; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cbf; cbo; cdf; cfa; cmi; cno; csa; dge; dpkn; drm; dsy; ecv; eli; ent; ftn; ftw; gga; har; hip; hiq; hne; kra; lbj; lca; llm; mbb; mgi; mjl; mmr; mms; mmw; mpt; mse; mxa; nis; ooe; pau; pcr; pic; pmy; ppe; ppf; rci; rrs; sah; saj; sbl; sde; sen; sfr; sfv; shn; sit; spd; spf; spu; ssa; stp; tan; tet; tpe; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: