EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FA5E1UH3TG
EPA CompTox	DTXSID40232666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FA5E1UH3TG

EPA CompTox

DTXSID40232666


InChI Key	WBMGWJGLUWZFEE-UHFFFAOYSA-N
Smiles	COc1c(OC)cc(Cc2c3cc(O)c(=O)cc3ccn2C)cc1
InChI	InChI=1S/C19H19NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-7,9-11,22H,8H2,1-3H3

InChI Key

WBMGWJGLUWZFEE-UHFFFAOYSA-N

Smiles

COc1c(OC)cc(Cc2c3cc(O)c(=O)cc3ccn2C)cc1

InChI

InChI=1S/C19H19NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-7,9-11,22H,8H2,1-3H3

Property Name	Value
Molecular Formula	C19H19N1O4
Molecular Weight	325.13
AlogP	2.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	60.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H19N1O4

Molecular Weight

325.13

AlogP

2.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

60.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	83803-44-5
NORMAN SUSDAT
FDA SRS	FA5E1UH3TG
PubChem	150062
ChemSpider	132285.0

Resources

Reference

CAS NUMBER

83803-44-5

NORMAN SUSDAT

FDA SRS

FA5E1UH3TG

PubChem

150062

ChemSpider

132285.0

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

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Structure

Physicochemical Descriptors

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