EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RUJ377X62Q
EPA CompTox	DTXSID501005614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RUJ377X62Q

EPA CompTox

DTXSID501005614


InChI Key	GXHXILXUVIOAQJ-UHFFFAOYSA-N
Smiles	O=C([O-])C[N+]=1C=CC=C(C1C)C
InChI	InChI=1/C9H11NO2/c1-7-4-3-5-10(8(7)2)6-9(11)12/h3-5H,6H2,1-2H3

InChI Key

GXHXILXUVIOAQJ-UHFFFAOYSA-N

Smiles

O=C([O-])C[N+]=1C=CC=C(C1C)C

InChI

InChI=1/C9H11NO2/c1-7-4-3-5-10(8(7)2)6-9(11)12/h3-5H,6H2,1-2H3

Property Name	Value
Molecular Formula	C9H12NO2
Molecular Weight	165.08
AlogP	-0.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.01
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12NO2

Molecular Weight

165.08

AlogP

-0.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.01

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	73358-97-1
NORMAN SUSDAT
FDA SRS	RUJ377X62Q
PubChem	16205584

Resources

Reference

CAS NUMBER

73358-97-1

NORMAN SUSDAT

FDA SRS

RUJ377X62Q

PubChem

16205584

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

1-(CARBOXYLATOMETHYL)DIMETHYLPYRIDINIUM

Structure

Physicochemical Descriptors

Cross References