EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94XZ1CC69D
EPA CompTox	DTXSID20162275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94XZ1CC69D

EPA CompTox

DTXSID20162275


InChI Key	NPZXCTIHHUUEEJ-CMKMFDCUSA-N
Smiles	CN1CC[C@@]23[C@H]4CCC(=O)[C@]2(C)OC2=C(O)C=CC(C[C@@H]14)=C32
InChI	InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

InChI Key

NPZXCTIHHUUEEJ-CMKMFDCUSA-N

Smiles

CN1CC[C@@]23[C@H]4CCC(=O)[C@]2(C)OC2=C(O)C=CC(C[C@@H]14)=C32

InChI

InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

Property Name	Value
Molecular Formula	C18H21NO3
Molecular Weight	299.15
AlogP	2.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.77
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H21NO3

Molecular Weight

299.15

AlogP

2.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.77

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	143-52-2
NORMAN SUSDAT
FDA SRS	94XZ1CC69D

Resources

Reference

CAS NUMBER

143-52-2

NORMAN SUSDAT

FDA SRS

94XZ1CC69D

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

METOPON

Structure

Physicochemical Descriptors

Cross References