EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00241577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00241577


InChI Key	DLQCMOZWGPWEFE-FRYJOBKFSA-N
Smiles	COc1c2OC3C=CC(=O)[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C
InChI	InChI=1S/C18H19NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11,14,16H,7-9H2,1-2H3/t11-,14+,16-,18-/m1/s1

InChI Key

DLQCMOZWGPWEFE-FRYJOBKFSA-N

Smiles

COc1c2OC3C=CC(=O)[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C

InChI

InChI=1S/C18H19NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11,14,16H,7-9H2,1-2H3/t11-,14+,16-,18-/m1/s1

Property Name	Value
Molecular Formula	C18H19N1O3
Molecular Weight	297.14
AlogP	1.71
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	38.77
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H19N1O3

Molecular Weight

297.14

AlogP

1.71

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

38.77

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94713-16-3
NORMAN SUSDAT
PubChem	71301325
ChemSpider	21167524.0

Resources

Reference

CAS NUMBER

94713-16-3

NORMAN SUSDAT

PubChem

71301325

ChemSpider

21167524.0

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)-6,7-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-8-ONE

Structure

Physicochemical Descriptors

Cross References