EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90891888

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90891888


InChI Key	AOHBGMDQHXJADT-UHFFFAOYSA-N
Smiles	[Na+].CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O
InChI	InChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1

InChI Key

AOHBGMDQHXJADT-UHFFFAOYSA-N

Smiles

[Na+].CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O

InChI

InChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1

Property Name	Value
Molecular Formula	C18H32O6
Molecular Weight	366.2
AlogP	-0.48
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	92.73
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H32O6

Molecular Weight

366.2

AlogP

-0.48

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

92.73

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	13557-75-0
NORMAN SUSDAT
PubChem	9951058
ChemSpider	8126669.0

Resources

Reference

CAS NUMBER

13557-75-0

NORMAN SUSDAT

PubChem

9951058

ChemSpider

8126669.0

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

SODIUM 2-(1-CARBOXYLATOETHOXY)-1-METHYL-2-OXOETHYL LAURATE

Structure

Physicochemical Descriptors

Cross References