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2-Aminoethanol

AlkaPlorer ID: AK285366

Synonym: 2-Hydroxyethylamine, Ethanolamine, Monoethanolamine, Colamine, Olamine

IUPAC Name: 2-hydroxyethylazanium

Structure

SMILES: [NH3+]CCO

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InChI: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1

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InChIKey: HZAXFHJVJLSVMW-UHFFFAOYSA-O

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Reference

PubChem CID: 444693

CAS: 141-43-5

SuperNatural Ⅲ: SN0139343

NPASS: NPC262962

Properties Information

Molecule Weight: 62.092000000000006

TPSA？: 47.870000000000005

MolLogP？: -1.7794

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Estrogen receptor alpha Potency 12589.3 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 31622.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 44668.4 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 39810.7 nM None
Mus musculus Choline transporter Ki 150003019.05 nM 10.1016/j.bmcl.2010.06.090
Rattus norvegicus Creatine transporter Ki 903000.0 nM 10.1016/j.bmcl.2004.04.020
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
None Hepatotoxicity DILI positive/negative 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LTKB_BD DILI severity score nan None 10.1016/j.drudis.2011.05.007
None No relevant target log K -0.54 None 10.1021/jm9003945
None No relevant target log K 1.1 None 10.1021/jm9003945
None No relevant target LogP -1.31 None 10.1021/jm9003945
None No relevant target pKa 0.92 None 10.1021/jm9003945
None No relevant target pKa 9.5 None 10.1021/jm00370a008
None Unchecked Ac50 1.122 uM None
None Unchecked Ac50 1.259 uM None
None Unchecked AC50 1258.9 nM None
None Unchecked AC50 1412.5 nM None
None Unchecked AC50 11220.2 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000009 */C=C/OC[C@@H](O)COP(=O)(O)OCCN>>NCCO RXN-17740
AKRT000023 */C=C\OCC(COP(=O)(O)OCCN)OC(*)=O>>NCCO R07385
AKRT000025 */C=C\OC[C@@H](O)COP(=O)(O)OCCN>>NCCO R07388
AKRT000299 *C(=O)OCC(COP(=O)(O)O)OC(*)=O.NCCO>>*C(=O)OCC(COP(=O)(O)OCCN)OC(*)=O MNXR158364
AKRT000309 *C(=O)OCC(COP(=O)(O)OCCN)OC(*)=O>>NCCO R02051
AKRT000337 *C(=O)OC[C@H](COP(=O)(O)OCCN)OC(*)=O>>NCCO RXN0-7012
AKRT000354 *C(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(*)=O.NCCO>>*C(=O)OC[C@H](COP(=O)(O)OCCN)OC(*)=O RXN-1382
AKRT000360 *C(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(*)=O.NCCO>>*C(=O)OC[C@H](COP(=O)(O)OCCN)OC(*)=O RXN-15544
AKRT000796 *OC[C@@H](O)COP(=O)(O)OCCN>>NCCO MNXR148683
AKRT001572 C/C=C\OC[C@H](COP(=O)(O)OCCN)OC(C)=O>>NCCO 41632
AKRT002468 CC(=O)NCCO>>NCCO 39995
AKRT002683 CC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](C)O>>NCCO 60648
AKRT004206 CC(=O)OC[C@@H](O)COP(=O)(O)OCCN>>NCCO 39003
AKRT005227 CC(C)=CCOP(=O)(O)OP(=O)(O)O.NCCO>>CC(C)=CCC(N)CO enzymemap_40501
AKRT006691 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41496
AKRT006696 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41488
AKRT006702 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41492
AKRT006707 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO>>NCCO 35519
AKRT006731 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC MNXR176699
AKRT006735 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN MNXR182499
AKRT006738 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN MNXR176695
AKRT006741 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN MNXR176705
AKRT006745 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN>>NCCO MNXR176703
AKRT006747 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN MNXR176711
AKRT006750 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176694
AKRT006754 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO MNXR176697
AKRT006756 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176702
AKRT006758 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176707
AKRT006760 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176709
AKRT006768 CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.NCCO>>CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC MNXR176706
AKRT007066 CC=O>>NCCO R00749
AKRT007546 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCO>>NCCO enzymemap_78428
AKRT007555 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(O)CN>>NCCO enzymemap_77402
AKRT007558 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.NCCO None
AKRT007566 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO>>NCCO RXN6666-2
AKRT007585 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN>>NCCO enzymemap_77402
AKRT007609 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41604
AKRT007635 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41500
AKRT007708 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO>>NCCO 35567
AKRT007768 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN MNXR176698
AKRT007770 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN MNXR176701
AKRT007776 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN MNXR176710
AKRT007808 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176693
AKRT007820 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176696
AKRT007822 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176700
AKRT007824 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR182500
AKRT007826 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN MNXR176708
AKRT007845 CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC>>NCCO MNXR176704
AKRT007963 CCCCCC/C=C\CCCCCCCC(=O)NCCO>>NCCO 35563
AKRT007984 CCCCCC/C=C\CCCCCCCCC(=O)NCCO>>CCCCCC/C=C\CCCCCCCCC(=O)O.NCCO None
AKRT007985 CCCCCC/C=C\CCCCCCCCC(=O)NCCO>>NCCO enzymemap_77725
AKRT008050 CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC.NCCO>>CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC MNXR162207
AKRT008159 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO>>CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO None
AKRT008160 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO>>NCCO 45060
AKRT008189 CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO>>CCCCCCCC/C=C\CCCCCCCC(=O)NCCO enzymemap_77717
AKRT008206 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC>>NCCO enzymemap_57572
AKRT008214 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN>>NCCO 38927
AKRT008258 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC>>NCCO enzymemap_57570
AKRT008320 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41600
AKRT008334 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 41484
AKRT008352 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN>>NCCO 40795
AKRT008405 CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCO>>NCCO 63144
AKRT008524 CCCCCCCCCCCC(=O)C(O)CN>>NCCO enzymemap_77718
AKRT008535 CCCCCCCCCCCC(=O)NCCO>>NCCO 45456
AKRT008607 CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC>>NCCO 60616
AKRT008804 CCCCCCCCCCCCCC(=O)C(O)CN>>NCCO enzymemap_77719
AKRT008810 CCCCCCCCCCCCCC(=O)NCCO>>NCCO 45452
AKRT008837 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC>>NCCO MNXR162231
AKRT008843 CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN>>NCCO 60608
AKRT008851 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12>>NCCO enzymemap_57598
AKRT008895 CCCCCCCCCCCCCCCC(=O)C(O)CN>>NCCO enzymemap_77720
AKRT008901 CCCCCCCCCCCCCCCC(=O)NCCO>>NCCO 45064
AKRT008958 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN>>NCCO 53172
AKRT008984 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.NCCO>>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC MNXR162255
AKRT008992 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC>>NCCO MNXR182237
AKRT009081 CCCCCCCCCCCCCCCCCC(=O)C(O)CN>>NCCO enzymemap_77721
AKRT009085 CCCCCCCCCCCCCCCCCC(=O)NCCO>>NCCO 63124
AKRT009110 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC>>NCCO MNXR162266
AKRT009130 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC>>NCCO MNXR182236
AKRT009193 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO>>NCCO 63128
AKRT009249 CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN>>NCCO enzymemap_57536
AKRT014648 C[SAH].NCCO>>CNCCO RXN-5761
AKRT018280 NCCO.N=C(N)NCCC[C@H](N)C(=O)O>>N=C(N)NCCO enzymemap_28163
AKRT018281 NCCO.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O>>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCO)C(=O)O enzymemap_90612
AKRT018282 NCCO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NCCOP(=O)(O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT018283 NCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O>>NCCOC(=O)CC(O)(CC(=O)O)C(=O)O RXN-11609
AKRT018284 NCCO.O=C=O>>N[C@H](CO)C(=O)O MNXR195058
AKRT018285 NCCO>>CC=O ETHAMLY-RXN
AKRT018286 NCCO>>NCC=O enzymemap_6985
AKRT018287 NCCO>>NCCOP(=O)(O)O ETHANOLAMINE-KINASE-RXN
AKRT018288 NCCO>>O=CCO enzymemap_22249
AKRT018295 NCCOP(=O)(O)O>>NCCO R06870
AKRT018298 NCCOP(=O)(O)OCC(O)CO>>NCCO MNXR145114
AKRT018301 NCCOP(=O)(O)OC[C@@H](O)CO>>NCCO MNXR145116
AKRT018302 NCCOP(=O)(O)OC[C@@H](O)CO>>NCCO.O=P(O)(O)OC[C@@H](O)CO None
AKRT018306 NCCOP(=O)(O)OC[C@H](O)CO>>NCCO RXN-14160
AKRT018307 NCCOP(=O)(O)OC[C@H](O)CO>>NCCO.O=P(O)(O)OC[C@H](O)CO None
AKRT019514 N[C@@H](CO)C(=O)O>>NCCO RXN-5641
AKRT023683 O=CCO>>NCCO MNXR133915
AKRT024100 O=c1[nH]c(=NCCO)[nH]c(=NCCO)[nH]1>>NCCO enzymemap_81332
AKRT024103 O=c1[nH]c(=O)[nH]c(=NCCO)[nH]1>>NCCO enzymemap_79291
AKRT024812 OCCNCCO>>NCCO R05381