EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3F3XDX43PO
EPA CompTox	DTXSID40204641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3F3XDX43PO

EPA CompTox

DTXSID40204641


InChI Key	XJZOLKDBHJPTAT-ATNYCFDYSA-N
Smiles	COC1=CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChI	InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6-7,12-13,18H,5,8-10H2,1-3H3/t12-,13+,18-,19-/m0/s1

InChI Key

XJZOLKDBHJPTAT-ATNYCFDYSA-N

Smiles

COC1=CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5

InChI

InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6-7,12-13,18H,5,8-10H2,1-3H3/t12-,13+,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C19H23N1O3
Molecular Weight	313.17
AlogP	2.5
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	30.93
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H23N1O3

Molecular Weight

313.17

AlogP

2.5

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

30.93

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	561-25-1
NORMAN SUSDAT
FDA SRS	3F3XDX43PO
PubChem	5486617
ChemSpider	4588989.0

Resources

Reference

CAS NUMBER

561-25-1

NORMAN SUSDAT

FDA SRS

3F3XDX43PO

PubChem

5486617

ChemSpider

4588989.0

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

DIHYDROTHEBAINE

Structure

Physicochemical Descriptors

Cross References