EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7OP86J5E33
EPA CompTox	DTXSID10195390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7OP86J5E33

EPA CompTox

DTXSID10195390


InChI Key	LNNWVNGFPYWNQE-GMIGKAJZSA-N
Smiles	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4
InChI	InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

InChI Key

LNNWVNGFPYWNQE-GMIGKAJZSA-N

Smiles

CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4

InChI

InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

Property Name	Value
Molecular Formula	C17H21N1O2
Molecular Weight	271.16
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.7
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H21N1O2

Molecular Weight

271.16

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.7

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	427-00-9
NORMAN SUSDAT
FDA SRS	7OP86J5E33
PubChem	5362456
ChemSpider	4515044.0

Resources

Reference

CAS NUMBER

427-00-9

NORMAN SUSDAT

FDA SRS

7OP86J5E33

PubChem

5362456

ChemSpider

4515044.0

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

DESOMORPHINE

Structure

Physicochemical Descriptors

Cross References