EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4ER76S8IFJ
EPA CompTox	DTXSID8058162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4ER76S8IFJ

EPA CompTox

DTXSID8058162


InChI Key	NMVCBWZLCXANER-UHFFFAOYSA-N
Smiles	COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1
InChI	InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3

InChI Key

NMVCBWZLCXANER-UHFFFAOYSA-N

Smiles

COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1

InChI

InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3

Property Name	Value
Molecular Formula	C18H20ClNO5
Molecular Weight	365.1
AlogP	3.62
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	66.88
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H20ClNO5

Molecular Weight

365.1

AlogP

3.62

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

66.88

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	688046-61-9
NORMAN SUSDAT
FDA SRS	4ER76S8IFJ
PubChem	23082663

Resources

Reference

CAS NUMBER

688046-61-9

NORMAN SUSDAT

FDA SRS

4ER76S8IFJ

PubChem

23082663

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRIOFENONE

Structure

Physicochemical Descriptors

Cross References