EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V4SGD88HFW
EPA CompTox	DTXSID3067522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V4SGD88HFW

EPA CompTox

DTXSID3067522


InChI Key	AJJBNKUPXKYSKX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSCCCN
InChI	InChI=1S/C15H33NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3

InChI Key

AJJBNKUPXKYSKX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSCCCN

InChI

InChI=1S/C15H33NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3

Property Name	Value
Molecular Formula	C15H33N1S1
Molecular Weight	259.23
AlogP	4.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	26.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H33N1S1

Molecular Weight

259.23

AlogP

4.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

26.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	29873-33-4
NORMAN SUSDAT
FDA SRS	V4SGD88HFW
PubChem	97659
ChemSpider	88145.0

Resources

Reference

CAS NUMBER

29873-33-4

NORMAN SUSDAT

FDA SRS

V4SGD88HFW

PubChem

97659

ChemSpider

88145.0

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...

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

Last update: Monday, 3 November 2025

1-PROPANAMINE, 3-(DODECYLTHIO)-

Structure

Physicochemical Descriptors

Cross References