EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80O018LGCI

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80O018LGCI


InChI Key	CMEBTCWURHMCEE-UHFFFAOYSA-N
Smiles	O1C=2C=CC=CC2C3(OCC(O3)CN(C)C)C=4C=CC=CC4C1
InChI	InChI=1/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3

InChI Key

CMEBTCWURHMCEE-UHFFFAOYSA-N

Smiles

O1C=2C=CC=CC2C3(OCC(O3)CN(C)C)C=4C=CC=CC4C1

InChI

InChI=1/C19H21NO3/c1-20(2)11-15-13-22-19(23-15)16-8-4-3-7-14(16)12-21-18-10-6-5-9-17(18)19/h3-10,15H,11-13H2,1-2H3

Property Name	Value
Molecular Formula	C19H21NO3
Molecular Weight	311.15
AlogP	2.76
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

C19H21NO3

Molecular Weight

311.15

AlogP

2.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

30.93

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	47254-05-7
NORMAN SUSDAT
FDA SRS	80O018LGCI
PubChem	68674

Resources

Reference

CAS NUMBER

47254-05-7

NORMAN SUSDAT

FDA SRS

80O018LGCI

PubChem

68674

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

SPIROXEPIN

Structure

Physicochemical Descriptors

Cross References