EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40240807

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40240807


InChI Key	VPBBDMLTWHITCD-UHFFFAOYSA-N
Smiles	CN(C)CCO.CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O
InChI	InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5(2)3-4-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3

InChI Key

VPBBDMLTWHITCD-UHFFFAOYSA-N

Smiles

CN(C)CCO.CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O

InChI

InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5(2)3-4-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C22H41NO4S
Molecular Weight	415.28
AlogP	4.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	77.84
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H41NO4S

Molecular Weight

415.28

AlogP

4.94

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

77.84

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94139-26-1
NORMAN SUSDAT
PubChem	44153317

Resources

Reference

CAS NUMBER

94139-26-1

NORMAN SUSDAT

PubChem

44153317

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

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 2-(DIMETHYLAMINO)ETHANOL (1:1)

Structure

Physicochemical Descriptors

Cross References