Coumarin


PubChem CID 323
Molecular Formula C9H6O2
Structure Compound Image
Synonyms
coumarin
91-64-5
2H-Chromen-2-one
2H-1-Benzopyran-2-one
cumarin
1,2-Benzopyrone
chromen-2-one
Rattex
Coumarinic anhydride
Tonka bean camphor
Coumarine
cis-o-Coumarinic acid lactone
Coumarinic lactone
o-Hydroxycinnamic acid 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-
Kumarin [Czech]
o-Hydroxyzimtsaure-lacton
5,6-Benzo-alpha-pyrone
2H-Benzo[b]pyran-2-one
Coumarinum
1-Benzopyran-2-one
NCI C07103
103802-83-1
Caswell No. 259C
o-Coumaric acid lactone
NSC 8774
CCRIS 181
cis-o-Coumaric acid anhydride
chromenone
EPA Pesticide Chemical Code 127301
DTXSID7020348
CHEBI:28794
BRN 0383644
HSDB 1623
2-oxo-2H-1-benzopyran
o-Hydroxyzimtsaure-lacton [German]
AI3-00753
UNII-A4VZ22K1WT
NSC-8774
EINECS 202-086-7
A4VZ22K1WT
Nci-c07103
2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone
3-(2-Hydroxyphenyl)-2-propenoic delta-lactone
Benzo-.alpha.-pyrone
Cinnamic acid, o-hydroxy-, delta-lactone
Coumarin (prohibited)
NSC8774
o-hydroxycinnamic acid delta-lactone
MFCD00006850
CHEMBL6466
2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone
DTXCID50348
MLS000028741
EC 202-086-7
5-17-10-00143 (Beilstein Handbook Reference)
NCGC00091502-01
Coumarin, >=98%
SMR000059040
COUMARIN (IARC)
COUMARIN [IARC]
COUMARIN (MART.)
COUMARIN [MART.]
2h-chromene-2-one
2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone
2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone
benzopyranone
coumarinac lactone
CAS-91-64-5
Coumarin [NF]
COU
2H-Benzopyran-2-one
SR-01000721887
chromen-one
a coumarin
coumarin-
d-lactone
Venalot mono
Coumarin Phenolic
Rattex Rodenticide
benzopyrylium olate
Coumarin (DCF)
Coumarin1513
1, 2-Benzopyrone
a 1,2-benzopyrone
Venalot mono (TN)
Spectrum_001336
ST023509
COUMARIN [HSDB]
Opera_ID_268
2H-Chromen-2-one #
3-(2-hydroxyphenyl)-
COUMARIN [MI]
2H-1-benzopyran-2-on
Spectrum2_000303
Spectrum3_001772
Spectrum4_001818
Spectrum5_000555
COUMARINUM [HPUS]
bmse000077
COUMARIN [WHO-DD]
Epitope ID:114082
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
DB04665
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
NCGC00091502-12
NCGC00091502-16
NCGC00254092-01
NCGC00259976-01
Coumarin 1000 microg/mL in Acetonitrile
NCI60_041938
SBI-0061760.P002
DB-057267
DB-261057
Cinnamic acid, o-hydroxy-, .delta.-lactone
Coumarin, Vetec(TM) reagent grade, >=99%
NS00002381
SW220278-1
EN300-18115
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
BRD-K23913458-001-19-9
BRD-K23913458-001-20-7
Coumarin, certified reference material, TraceCERT(R)
Z57169486
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
InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6
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)

Computed Descriptors


IUPAC Name chromen-2-one
SMILES C1=CC=C2C(=C1)C=CC(=O)O2
Canonical SMILES C1=CC=C2C(=C1)C=CC(=O)O2
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Computed Properties

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Molecular Weight 146.14 g/mol
XLogP3 1.4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 0
Exact Mass 146.037
Monoisotopic Mass 146.037
Topological Polar Surface Area 26.3
Heavy Atom Count 11
Formal Charge 0
Complexity 196
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • C78275 - Agent Affecting Blood or Body Fluid
  • C263 - Anticoagulant Agent
  • 4 pairs of Verified P450 and Coumarin


    Insect Gene Symbol Validation Reference
    Anopheles funestus CYP6P9A X
    Anopheles funestus CYP6P9B X
    Spodoptera litura CYP6AB14 R
    Spodoptera litura CYP6AB60 R