EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1H9SRL2456
EPA CompTox	DTXSID50198926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1H9SRL2456

EPA CompTox

DTXSID50198926


InChI Key	JMIAZDVHNCCPDM-DAFCLMLCSA-N
Smiles	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1c4cccc1
InChI	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

InChI Key

JMIAZDVHNCCPDM-DAFCLMLCSA-N

Smiles

COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1c4cccc1

InChI

InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

Property Name	Value
Molecular Formula	C21H24N2O4
Molecular Weight	368.17
AlogP	2.71
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	71.36
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H24N2O4

Molecular Weight

368.17

AlogP

2.71

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

71.36

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	509-80-8
NORMAN SUSDAT
FDA SRS	1H9SRL2456
PubChem	94160
ChemSpider	84977.0

Resources

Reference

CAS NUMBER

509-80-8

NORMAN SUSDAT

FDA SRS

1H9SRL2456

PubChem

94160

ChemSpider

84977.0

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

MITRAPHYLLINE

Structure

Physicochemical Descriptors

Cross References