EcoDrugPlus


Trade Names	CYSTADANE
Synonyms	Abromine Betaine Betaine anhydrous Betaine, anhydrous Cystadane FEMA NO. 4223 NSC-166511
Status
Molecule Category	Free-form
ATC	A16AA06
UNII	3SCV180C9W

Trade Names

CYSTADANE

Synonyms

Abromine

Betaine

Betaine anhydrous

Betaine, anhydrous

Cystadane

FEMA NO. 4223

NSC-166511

Status

Molecule Category

Free-form

ATC

A16AA06

UNII

3SCV180C9W


InChI Key	KWIUHFFTVRNATP-UHFFFAOYSA-O
Smiles	C[N+](C)(C)CC(=O)O
InChI	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

InChI Key

KWIUHFFTVRNATP-UHFFFAOYSA-O

Smiles

C[N+](C)(C)CC(=O)O

InChI

InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

Property Name	Value
Molecular Formula	C5H12NO2+
Molecular Weight	118.16
AlogP	-0.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H12NO2+

Molecular Weight

118.16

AlogP

-0.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

8.0

Mechanism of Action	Action	Reference
Betaine-homocysteine S-methyltransferase substrate	SUBSTRATE	DailyMed PubMed

Mechanism of Action

Action

Reference

Betaine-homocysteine S-methyltransferase substrate

SUBSTRATE

DailyMed PubMed

Resources	Reference
ChEBI	41139
ChEMBL	CHEMBL95889
DrugBank	DB04455
FDA SRS	3SCV180C9W
Human Metabolome Database	HMDB0059606
Guide to Pharmacology	4550
PDB	BET
PubChem	247
SureChEMBL	SCHEMBL134333
ZINC	ZINC000001532728

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0059606

Guide to Pharmacology

PDB

PubChem

SureChEMBL

ZINC

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

BETAINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References