EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E77NL2Y9I
EPA CompTox	DTXSID301018237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E77NL2Y9I

EPA CompTox

DTXSID301018237


InChI Key	AMAPEXTUMXQULJ-APQDOHRLSA-N
Smiles	[O-][N+]1(C)CCC23C4=C5OC3C(O)C=CC2C1CC4=CC=C5O
InChI	InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

InChI Key

AMAPEXTUMXQULJ-APQDOHRLSA-N

Smiles

[O-][N+]1(C)CCC23C4=C5OC3C(O)C=CC2C1CC4=CC=C5O

InChI

InChI=1/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3

Property Name	Value
Molecular Formula	C17H20NO4
Molecular Weight	301.13
AlogP	1.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	72.75
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20NO4

Molecular Weight

301.13

AlogP

1.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

72.75

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	639-46-3
NORMAN SUSDAT
FDA SRS	9E77NL2Y9I
PubChem	5362459

Resources

Reference

CAS NUMBER

639-46-3

NORMAN SUSDAT

FDA SRS

9E77NL2Y9I

PubChem

5362459

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MORPHINE N-OXIDE

Structure

Physicochemical Descriptors

Cross References