EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID2070974

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID2070974


InChI Key	FKUITBKKFLKVMS-UHFFFAOYSA-L
Smiles	[Na+].[Na+].CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1S/C20H30O7S/c1-2-3-4-5-6-7-8-9-10-11-14-27-20(23)18-15-16(28(24,25)26)12-13-17(18)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)(H,24,25,26)

InChI Key

FKUITBKKFLKVMS-UHFFFAOYSA-L

Smiles

[Na+].[Na+].CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C20H30O7S/c1-2-3-4-5-6-7-8-9-10-11-14-27-20(23)18-15-16(28(24,25)26)12-13-17(18)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)(H,24,25,26)

Property Name	Value
Molecular Formula	C20H30O7S1
Molecular Weight	414.17
AlogP	4.71
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	117.97
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H30O7S1

Molecular Weight

414.17

AlogP

4.71

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

117.97

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	68003-45-2
NORMAN SUSDAT
PubChem	106356
ChemSpider	95767.0

Resources

Reference

CAS NUMBER

68003-45-2

NORMAN SUSDAT

PubChem

106356

ChemSpider

95767.0

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

1,2-BENZENEDICARBOXYLIC ACID, 4-SULFO-, 2-DODECYL ESTER, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References