EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID1068930

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID1068930


InChI Key	JNONJXMVMJSMTC-UHFFFAOYSA-M
Smiles	CC[NH+](CC)CC.[O-]S(=O)(=O)[O-]
InChI	InChI=1S/C6H15N.H2O4S/c1-4-7(5-2)6-3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)

InChI Key

JNONJXMVMJSMTC-UHFFFAOYSA-M

Smiles

CC[NH+](CC)CC.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C6H15N.H2O4S/c1-4-7(5-2)6-3;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C6H16NO4S
Molecular Weight	199.09
AlogP	0.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	77.84
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H16NO4S

Molecular Weight

199.09

AlogP

0.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

77.84

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54272-29-6
NORMAN SUSDAT
PubChem	171330
ChemSpider	10653447.0

Resources

Reference

CAS NUMBER

54272-29-6

NORMAN SUSDAT

PubChem

171330

ChemSpider

10653447.0

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

ETHANAMINE, N,N-DIETHYL-, SULFATE (1:?)

Structure

Physicochemical Descriptors

Cross References