EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00218845

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00218845


InChI Key	GXIMGPIITFBWRH-UIHHKEIPSA-N
Smiles	Oc1c2OC3C(=O)C=CC4C5Cc(cc1)c2C34CCN5
InChI	InChI=1S/C16H15NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,15,17-18H,5-7H2/t9-,10+,15-,16-/m0/s1

InChI Key

GXIMGPIITFBWRH-UIHHKEIPSA-N

Smiles

Oc1c2OC3C(=O)C=CC4C5Cc(cc1)c2C34CCN5

InChI

InChI=1S/C16H15NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,15,17-18H,5-7H2/t9-,10+,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C16H15N1O3
Molecular Weight	269.11
AlogP	1.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.56
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H15N1O3

Molecular Weight

269.11

AlogP

1.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.56

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6872-48-6
NORMAN SUSDAT
PubChem	56842092
ChemSpider	21172624.0

Resources

Reference

CAS NUMBER

6872-48-6

NORMAN SUSDAT

PubChem

56842092

ChemSpider

21172624.0

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

(5ALPHA)-7,8-DIDEHYDRO-4,5-EPOXY-3-HYDROXYMORPHINAN-6-ONE

Structure

Physicochemical Descriptors

Cross References