EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9041281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9041281


InChI Key	FAWBMRXIDCEGBG-UHFFFAOYNA-N
Smiles	CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)CS(=O)(=O)O
InChI	InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1/t14-,15+,16-/m1/s1

InChI Key

FAWBMRXIDCEGBG-UHFFFAOYNA-N

Smiles

CCCCC(CC)COCC(O)C[N+](C)(C)CC(O)CS(=O)(=O)O

InChI

InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1/t14-,15+,16-/m1/s1

Property Name	Value
Molecular Formula	C16H36N1O6S1
Molecular Weight	370.23
AlogP	0.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	109.56
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H36N1O6S1

Molecular Weight

370.23

AlogP

0.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

109.56

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	108797-85-9
NORMAN SUSDAT
ChemSpider	77831.0

Resources

Reference

CAS NUMBER

108797-85-9

NORMAN SUSDAT

ChemSpider

77831.0

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-PROPANAMINIUM, 3-[(2-ETHYLHEXYL)OXY]-2-HYDROXY-N-(2-HYDROXY-3-SULFOPROPYL)-N,N-DIMETHYL-, INNER SALT

Structure

Physicochemical Descriptors

Cross References