EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	RMBGSBIZBRZJPK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCN
InChI	InChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-5H2,1H3

InChI Key

RMBGSBIZBRZJPK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CCCCN

InChI

InChI=1S/C18H30O3S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-5H2,1H3

Property Name	Value
Molecular Formula	C22H41NO3S
Molecular Weight	399.28
AlogP	6.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	80.39
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H41NO3S

Molecular Weight

399.28

AlogP

6.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

80.39

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	12068-09-6
NORMAN SUSDAT
PubChem	20146769

Resources

Reference

CAS NUMBER

12068-09-6

NORMAN SUSDAT

PubChem

20146769

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

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 1-BUTANAMINE (1:1)

Structure

Physicochemical Descriptors

Cross References