EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	91138F771G
EPA CompTox	DTXSID801316557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

91138F771G

EPA CompTox

DTXSID801316557


InChI Key	YYCRAERBSFHMPL-UHFFFAOYSA-N
Smiles	COc1ccc2CC3N(C)CCC45C(Oc1c24)C(=O)C=CC35O
InChI	InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3

InChI Key

YYCRAERBSFHMPL-UHFFFAOYSA-N

Smiles

COc1ccc2CC3N(C)CCC45C(Oc1c24)C(=O)C=CC35O

InChI

InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3

Property Name	Value
Molecular Formula	C18H19N1O4
Molecular Weight	313.13
AlogP	0.82
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	59.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H19N1O4

Molecular Weight

313.13

AlogP

0.82

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

59.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	508-54-3
NORMAN SUSDAT
FDA SRS	91138F771G
PubChem	521301
ChemSpider	454722.0

Resources

Reference

CAS NUMBER

508-54-3

NORMAN SUSDAT

FDA SRS

91138F771G

PubChem

521301

ChemSpider

454722.0

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, 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

HYDROXYCODEINONE

Structure

Physicochemical Descriptors

Cross References