EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30232796

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30232796


InChI Key	PCPYCFVSLBESPB-UHFFFAOYSA-M
Smiles	[Na+].COC(=O)[C-]1CN(CCC1=O)C(C)C
InChI	InChI=1S/C10H17NO3/c1-7(2)11-5-4-9(12)8(6-11)10(13)14-3/h7-8H,4-6H2,1-3H3/t8-/m0/s1

InChI Key

PCPYCFVSLBESPB-UHFFFAOYSA-M

Smiles

[Na+].COC(=O)[C-]1CN(CCC1=O)C(C)C

InChI

InChI=1S/C10H17NO3/c1-7(2)11-5-4-9(12)8(6-11)10(13)14-3/h7-8H,4-6H2,1-3H3/t8-/m0/s1

Property Name	Value
Molecular Formula	C10H17N1O3
Molecular Weight	199.12
AlogP	0.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	46.61
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H17N1O3

Molecular Weight

199.12

AlogP

0.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

46.61

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	83898-42-4
NORMAN SUSDAT
PubChem	23668185
ChemSpider	4675515.0

Resources

Reference

CAS NUMBER

83898-42-4

NORMAN SUSDAT

PubChem

23668185

ChemSpider

4675515.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SODIUM METHYL 1,2,5,6-TETRAHYDRO-1-ISOPROPYL-4-OXIDONICOTINATE

Structure

Physicochemical Descriptors

Cross References