EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID7071078

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID7071078


InChI Key	RZJHMXNKJSOXRL-UHFFFAOYSA-N
Smiles	CC1(C)COCN1.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O
InChI	InChI=1S/C18H30O3S.C5H11NO/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)3-7-4-6-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3

InChI Key

RZJHMXNKJSOXRL-UHFFFAOYSA-N

Smiles

CC1(C)COCN1.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O

InChI

InChI=1S/C18H30O3S.C5H11NO/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)3-7-4-6-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C23H41NO4S
Molecular Weight	427.28
AlogP	5.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	75.63
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H41NO4S

Molecular Weight

427.28

AlogP

5.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

75.63

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68084-53-7
NORMAN SUSDAT
PubChem	163180

Resources

Reference

CAS NUMBER

68084-53-7

NORMAN SUSDAT

PubChem

163180

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH4,4-DIMETHYLOXAZOLIDINE (1:1)

Structure

Physicochemical Descriptors

Cross References