EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10233983

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10233983


InChI Key	CPZCCTFNMNIGLI-UHFFFAOYSA-M
Smiles	[Na+].COC(=O)[C-]1CN(CCc2ccc(OC)cc2)CCC1=O
InChI	InChI=1S/C16H21NO4/c1-20-13-5-3-12(4-6-13)7-9-17-10-8-15(18)14(11-17)16(19)21-2/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1

InChI Key

CPZCCTFNMNIGLI-UHFFFAOYSA-M

Smiles

[Na+].COC(=O)[C-]1CN(CCc2ccc(OC)cc2)CCC1=O

InChI

InChI=1S/C16H21NO4/c1-20-13-5-3-12(4-6-13)7-9-17-10-8-15(18)14(11-17)16(19)21-2/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1

Property Name	Value
Molecular Formula	C16H21N1O4
Molecular Weight	291.15
AlogP	1.3
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	55.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H21N1O4

Molecular Weight

291.15

AlogP

1.3

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

55.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84946-11-2
NORMAN SUSDAT
PubChem	23678225
ChemSpider	4675553.0

Resources

Reference

CAS NUMBER

84946-11-2

NORMAN SUSDAT

PubChem

23678225

ChemSpider

4675553.0

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-(2-(4-METHOXYPHENYL)ETHYL)-4-OXIDONICOTINATE

Structure

Physicochemical Descriptors

Cross References