EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NZQ0DO501J
EPA CompTox	DTXSID8058031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NZQ0DO501J

EPA CompTox

DTXSID8058031


InChI Key	UNLYSVIDNRIVFJ-UHFFFAOYSA-N
Smiles	CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
InChI	InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3

InChI Key

UNLYSVIDNRIVFJ-UHFFFAOYSA-N

Smiles

CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C

InChI

InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3

Property Name	Value
Molecular Formula	C14H28N1O3P1S2
Molecular Weight	353.12
AlogP	4.2
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	38.77
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H28N1O3P1S2

Molecular Weight

353.12

AlogP

4.2

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

38.77

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	24151-93-7
NORMAN SUSDAT
FDA SRS	NZQ0DO501J
PubChem	32230
ChemSpider	29888.0

Resources

Reference

CAS NUMBER

24151-93-7

NORMAN SUSDAT

FDA SRS

NZQ0DO501J

PubChem

32230

ChemSpider

29888.0

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

PIPEROPHOS

Structure

Physicochemical Descriptors

Cross References