EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	MRPTYZHWQNTLIT-QGAMPUOQSA-N
Smiles	CCCCCCCCCCCCOS(=O)(=O)[O-].C[N+](C)(CCOC(=O)C=C/C(=O)O)CC(=O)N
InChI	InChI=1/C12H26O4S.C10H16N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-12(2,7-8(11)13)5-6-17-10(16)4-3-9(14)15/h2-12H2,1H3,(H,13,14,15);3-4H,5-7H2,1-2H3,(H2-,11,13,14,15)

InChI Key

MRPTYZHWQNTLIT-QGAMPUOQSA-N

Smiles

CCCCCCCCCCCCOS(=O)(=O)[O-].C[N+](C)(CCOC(=O)C=C/C(=O)O)CC(=O)N

InChI

InChI=1/C12H26O4S.C10H16N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-12(2,7-8(11)13)5-6-17-10(16)4-3-9(14)15/h2-12H2,1H3,(H,13,14,15);3-4H,5-7H2,1-2H3,(H2-,11,13,14,15)

Property Name	Value
Molecular Formula	C22H42N2O9S
Molecular Weight	510.26
AlogP	2.17
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	174.11
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H42N2O9S

Molecular Weight

510.26

AlogP

2.17

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

174.11

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	63654-52-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

63654-52-4

NORMAN SUSDAT

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

(Z)-(2-AMINO-2-OXOETHYL)[2-[(3-CARBOXY-1-OXOALLYL)OXY]ETHYL]DIMETHYLAMMONIUM DODECYL SULPHATE

Structure

Physicochemical Descriptors

Cross References