EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	USC51AR5V5
EPA CompTox	DTXSID40963983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

USC51AR5V5

EPA CompTox

DTXSID40963983


InChI Key	FMWJEBGSMAOQNN-UHFFFAOYSA-N
Smiles	CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O
InChI	InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3

InChI Key

FMWJEBGSMAOQNN-UHFFFAOYSA-N

Smiles

CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O

InChI

InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3

Property Name	Value
Molecular Formula	C18H27N1O7
Molecular Weight	369.18
AlogP	-0.64
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	116.53
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H27N1O7

Molecular Weight

369.18

AlogP

-0.64

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

116.53

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	480-76-2
NORMAN SUSDAT
FDA SRS	USC51AR5V5

Resources

Reference

CAS NUMBER

480-76-2

NORMAN SUSDAT

FDA SRS

USC51AR5V5

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

JACOLINE

Structure

Physicochemical Descriptors

Cross References