EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y35FJB3QBJ
EPA CompTox	DTXSID00891435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y35FJB3QBJ

EPA CompTox

DTXSID00891435


InChI Key	QIQNNBXHAYSQRY-ABIFROTESA-N
Smiles	COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C
InChI	InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1

InChI Key

QIQNNBXHAYSQRY-ABIFROTESA-N

Smiles

COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C

InChI

InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1

Property Name	Value
Molecular Formula	C10H17N1O3
Molecular Weight	199.12
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.77
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H17N1O3

Molecular Weight

199.12

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.77

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7143-09-1
NORMAN SUSDAT
FDA SRS	Y35FJB3QBJ
PubChem	443844
ChemSpider	391939.0

Resources

Reference

CAS NUMBER

7143-09-1

NORMAN SUSDAT

FDA SRS

Y35FJB3QBJ

PubChem

443844

ChemSpider

391939.0

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

ECGONINE METHYL ESTER

Structure

Physicochemical Descriptors

Cross References