EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	V23DAH2UHH
EPA CompTox	DTXSID9051246

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

V23DAH2UHH

EPA CompTox

DTXSID9051246


InChI Key	DQKGOGJIOHUEGK-UHFFFAOYSA-M
Smiles	OC([O-])=O.C[N+](C)(C)CCO
InChI	InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1

InChI Key

DQKGOGJIOHUEGK-UHFFFAOYSA-M

Smiles

OC([O-])=O.C[N+](C)(C)CCO

InChI

InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1

Property Name	Value
Molecular Formula	C6H15NO4
Molecular Weight	165.1
AlogP	-1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	80.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H15NO4

Molecular Weight

165.1

AlogP

-1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

80.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	78-73-9
NORMAN SUSDAT
FDA SRS	V23DAH2UHH

Resources

Reference

CAS NUMBER

78-73-9

NORMAN SUSDAT

FDA SRS

V23DAH2UHH

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CHOLINE BICARBONATE

Structure

Physicochemical Descriptors

Cross References