EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C3S5FRP6JW
EPA CompTox	DTXSID7048908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C3S5FRP6JW

EPA CompTox

DTXSID7048908


InChI Key	IJVCSMSMFSCRME-KBQPJGBKSA-N
Smiles	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O
InChI	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

InChI Key

IJVCSMSMFSCRME-KBQPJGBKSA-N

Smiles

CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O

InChI

InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

Property Name	Value
Molecular Formula	C17H21N1O3
Molecular Weight	287.15
AlogP	1.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	52.93
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H21N1O3

Molecular Weight

287.15

AlogP

1.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

52.93

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	509-60-4
NORMAN SUSDAT
FDA SRS	C3S5FRP6JW
PubChem	5359421
ChemSpider	4514282.0

Resources

Reference

CAS NUMBER

509-60-4

NORMAN SUSDAT

FDA SRS

C3S5FRP6JW

PubChem

5359421

ChemSpider

4514282.0

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

DIHYDROMORPHINE

Structure

Physicochemical Descriptors

Cross References