EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID70988427

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID70988427


InChI Key	FKUMJGPWPOMMPD-UHFFFAOYSA-N
Smiles	N.CCCCCCCCCC(CCCCCCCC(O)=O)OS(O)(=O)=O
InChI	InChI=1S/C18H36O6S.H3N/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);1H3

InChI Key

FKUMJGPWPOMMPD-UHFFFAOYSA-N

Smiles

N.CCCCCCCCCC(CCCCCCCC(O)=O)OS(O)(=O)=O

InChI

InChI=1S/C18H36O6S.H3N/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);1H3

Property Name	Value
Molecular Formula	C18H39NO6S
Molecular Weight	397.25
AlogP	5.29
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	18.0
Polar Surface Area	135.9
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H39NO6S

Molecular Weight

397.25

AlogP

5.29

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

18.0

Polar Surface Area

135.9

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68735-97-7
NORMAN SUSDAT
PubChem	138401413

Resources

Reference

CAS NUMBER

68735-97-7

NORMAN SUSDAT

PubChem

138401413

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

OLEIC ACID, SULFATED, AMMONIUM SALT

Structure

Physicochemical Descriptors

Cross References