| Phytochemical Name : Coumarin |
| PCNDIDC0263 |
| Pubchem CID : 323 |
| Molecular formula: C9H6O2 |
| Canonical SMILES : C1=CC=C2C(=C1)C=CC(=O)O2 |
Synonymes : coumarin|91-64-5|2H-Chromen-2-one|2H-1-Benzopyran-2-one|cumarin|1,2-Benzopyrone|chromen-2-one|Tonka bean camphor|Rattex|Coumarinic anhydride|Coumarine|cis-o-Coumarinic acid lactone|o-Hydroxycinnamic acid lactone|Coumarinic lactone|Benzo-alpha-pyrone|o-Hydroxycinnamic lactone|2-Oxo-1,2-benzopyran|Kumarin|Benzo-a-pyrone|2H-Benzo(b)pyran-2-one|5,6-Benzo-2-pyrone|2H-1-Benzopyran, 2-oxo-|5,6-Benzo-alpha-pyrone|Caswell No. 259C|Kumarin [Czech]|o-Coumaric acid lactone|o-Hydroxyzimtsaure-lacton|2H-Benzo[b]pyran-2-one|Coumarinum|NCI C07103|cis-o-Coumaric acid anhydride|103802-83-1|NSC 8774|CCRIS 181|chromenone|EPA Pesticide Chemical Code 127301|2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone|DTXSID7020348|CHEBI:28794|BRN 0383644|Coumaric Acid|HSDB 1623|2-oxo-2H-1-benzopyran|Cinnamic acid, o-hydroxy-, delta-lactone|o-Hydroxyzimtsaure-lacton [German]|AI3-00753|coumarinac lactone|UNII-A4VZ22K1WT|NSC-8774|o-hydroxycinnamic acid delta-lactone|EINECS 202-086-7|A4VZ22K1WT|Nci-c07103|Coumarin [NF]|3-(2-Hydroxyphenyl)-2-propenoic delta-lactone|Coumarin [NF X]|Benzo-.alpha.-pyrone|Coumarin (prohibited)|2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone|2H-Benzopyran-2-one|NSC8774|CHEMBL6466|DTXCID50348|MLS000028741|2-chromenone|EC 202-086-7|5-17-10-00143 (Beilstein Handbook Reference)|2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone|NCGC00091502-01|Coumarin, >=98%|SMR000059040|COUMARIN (IARC)|COUMARIN [IARC]|1-Benzopyran-2-one|COUMARIN (MART.)|COUMARIN [MART.]|2h-chromene-2-one|2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone|benzopyranone|CAS-91-64-5|COU|SR-01000721887|MFCD00006850|chromen-one|a coumarin|coumarin-|d-lactone|cumarin-|Venalot mono|alpha-benzopyrone|Benzo-2-pyrone|Rattex Rodenticide|benzopyrylium olate|Coumarin (DCF)|1, 2-Benzopyrone|a 1,2-benzopyrone|Venalot mono (TN)|CUMARINA|Coumarinic acid lactone|Spectrum_001336|ST023509|COUMARIN [HSDB]|COUMARIN [INCI]|Opera_ID_268|Coumarinic acid lactone|2H-Chromen-2-one #|3-(2-hydroxyphenyl)-|COUMARIN [MI]|2H-1-benzopyran-2-on|Spectrum2_000303|Spectrum3_001772|Spectrum4_001818|Spectrum5_000555|COUMARINUM [HPUS]|2h-1-benzopirano-2-ona|2-oxo-1,2-benzopy ran|bmse000077|COUMARIN [WHO-DD]|Epitope ID:114082|COUMARIN--PROHIBITED|cis-O-coumaric acid lactone|SCHEMBL6252|WLN: T66 BOVJ|BSPBio_003263|KBioGR_002460|KBioSS_001816|MLS001148422|MLS002454395|{2H-Benzo[b]pyran-2-one}|BIDD:ER0667|SPECTRUM1400208|SPBio_000266|Cinnamic acid, .delta.-lactone|Coumarin, >=99% (HPLC)|BDBM12342|KBio2_001816|KBio2_004384|KBio2_006952|KBio3_002764|GLXC-19130|HMS1923M11|HMS2091E19|HMS2232H18|HMS3369L08|HMS3652B05|HMS3885D09|Pharmakon1600-01400208|AMY37188|HY-N0709|Tox21_111141|Tox21_202427|Tox21_300057|CCG-38580|NSC755852|s4170|STK066167|COUMARIN (PROHIBITED) [FHFI]|AKOS000120175|Tox21_111141_1|2H-chromen-2-one (ACD/Name 4.0)|CR-0048|CS-8148|CS-T-13392|DB04665|LS-1926|NSC-755852|SDCCGMLS-0066912.P001|USEPA/OPP Pesticide Code: 127301|NCGC00091502-02|NCGC00091502-03|NCGC00091502-04|NCGC00091502-05|NCGC00091502-06|NCGC00091502-07|NCGC00091502-08|NCGC00091502-09|NCGC00091502-11|NCGC00091502-16|NCGC00254092-01|NCGC00259976-01|Coumarin 1000 microg/mL in Acetonitrile|NCI60_041938|SBI-0061760.P002|Cinnamic acid, o-hydroxy-, .delta.-lactone|Coumarin, Vetec(TM) reagent grade, >=99%|FT-0606287|FT-0665197|SW220278-1|EN300-18115|A14543|BIM-0061760.0001|C05851|D07751|D81844|AB00375898_11|AB00375898_12|Coumarin, primary pharmaceutical reference standard|Q111812|CU-01000013121-2|Q-100890|SR-01000721887-2|SR-01000721887-3|BRD-K23913458-001-02-5|BRD-K23913458-001-13-2|COUMARIN (CONSTITUENT OF CINNAMOMUM VERUM BARK)|Coumarin, certified reference material, TraceCERT(R)|Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone|Z57169486|COUMARIN (CONSTITUENT OF CINNAMOMUM CASSIA BARK)|Coumarin, European Pharmacopoeia (EP) Reference Standard|F3096-1712|COUMARIN (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]|COUMARIN (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]|D3E956C4-9541-4F57-9435-7D915C38E19E|2h-1-benzopyran-2-one;coumarin;2h-chromen-2-one;coumarin ;coumarin (2h-1-benzopyran-2-one) (chromen-2-one);2h-1-benzopyran-2-one coumarin 2h-chromen-2-one coumarin coumarin (2h-1-benzopyran-2-one) (chromen-2-one) |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.750 |
| Log Po/w (XLOGP3) : 1.390 |
| Log Po/w (WLOGP) : 1.790 |
| Log Po/w (MLOGP) : 1.650 |
| Log Po/w (SILICOS-IT) : 2.500 |
| Consensus Log Po/w : 1.820 |

