EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R3MQ366VXD
EPA CompTox	DTXSID601100685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R3MQ366VXD

EPA CompTox

DTXSID601100685


InChI Key	PSUFRPOAICRSTC-UHFFFAOYSA-N
Smiles	CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
InChI	InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3

InChI Key

PSUFRPOAICRSTC-UHFFFAOYSA-N

Smiles

CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C

InChI

InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3

Property Name	Value
Molecular Formula	C16H23N1O5
Molecular Weight	309.16
AlogP	0.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	76.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H23N1O5

Molecular Weight

309.16

AlogP

0.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

76.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6029-87-4
NORMAN SUSDAT
FDA SRS	R3MQ366VXD

Resources

Reference

CAS NUMBER

6029-87-4

NORMAN SUSDAT

FDA SRS

R3MQ366VXD

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

FULVINE

Structure

Physicochemical Descriptors

Cross References