3-CYANO-7-ETHOXYCOUMARIN

Details

Stereochemistry	ACHIRAL
Molecular Formula	C12H9NO3
Molecular Weight	215.2048
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCOC1=CC=C2C=C(C#N)C(=O)OC2=C1

InChI

InChIKey=YAFGHMIAFYQSCF-UHFFFAOYSA-N

InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3

HIDE SMILES / InChI

Molecular Formula	C12H9NO3
Molecular Weight	215.2048
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Cytochrome P450 1A2 72 Target ID: CHEMBL3356 Sources: https://www.ncbi.nlm.nih.gov/pubmed/20408500	Substrate 661
Cytochrome P450 2C19 51 Target ID: CHEMBL3622 Sources: https://www.ncbi.nlm.nih.gov/pubmed/20408500	Substrate 661

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:13:22 GMT 2023` Edited by `admin` on `Sat Dec 16 09:13:22 GMT 2023`
Record UNII	997LV3DUS7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-CYANO-7-ETHOXYCOUMARIN

Common Name

English

7-ETHOXY-2-OXO-2H-1-BENZOPYRAN-3-CARBONITRILE

Systematic Name

English

2H-1-BENZOPYRAN-3-CARBONITRILE, 7-ETHOXY-2-OXO-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID00151844

Created by admin on Sat Dec 16 09:13:22 GMT 2023 , Edited by admin on Sat Dec 16 09:13:22 GMT 2023

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PUBCHEM

164045

Created by admin on Sat Dec 16 09:13:22 GMT 2023 , Edited by admin on Sat Dec 16 09:13:22 GMT 2023

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CAS

117620-77-6

Created by admin on Sat Dec 16 09:13:22 GMT 2023 , Edited by admin on Sat Dec 16 09:13:22 GMT 2023

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FDA UNII

997LV3DUS7

Created by admin on Sat Dec 16 09:13:22 GMT 2023 , Edited by admin on Sat Dec 16 09:13:22 GMT 2023

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Related Record Type Details


					997LV3DUS7

3-CYANO-7-ETHOXYCOUMARIN

ACTIVE MOIETY