EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04B7QNO9WS
EPA CompTox	DTXSID301014178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04B7QNO9WS

EPA CompTox

DTXSID301014178


InChI Key	JAQUASYNZVUNQP-PVAVHDDUSA-N
Smiles	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc31
InChI	InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

InChI Key

JAQUASYNZVUNQP-PVAVHDDUSA-N

Smiles

CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc31

InChI

InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

Property Name	Value
Molecular Formula	C17H23N1O1
Molecular Weight	257.18
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	23.47
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H23N1O1

Molecular Weight

257.18

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

23.47

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	125-73-5
NORMAN SUSDAT
FDA SRS	04B7QNO9WS
PubChem	5360697
ChemSpider	10489895.0

Resources

Reference

CAS NUMBER

125-73-5

NORMAN SUSDAT

FDA SRS

04B7QNO9WS

PubChem

5360697

ChemSpider

10489895.0

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

DEXTRORPHAN

Structure

Physicochemical Descriptors

Cross References