EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98M0VDD56Z
EPA CompTox	DTXSID2042355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98M0VDD56Z

EPA CompTox

DTXSID2042355


InChI Key	CXJSOEPQXUCJSA-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1
InChI	InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

InChI Key

CXJSOEPQXUCJSA-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1

InChI

InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H17N2O4P1S1
Molecular Weight	340.06
AlogP	2.91
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	62.58
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H17N2O4P1S1

Molecular Weight

340.06

AlogP

2.91

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

62.58

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	119-12-0
NORMAN SUSDAT
FDA SRS	98M0VDD56Z
PubChem	8381
ChemSpider	8078.0

Resources

Reference

CAS NUMBER

119-12-0

NORMAN SUSDAT

FDA SRS

98M0VDD56Z

PubChem

8381

ChemSpider

8078.0

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

PYRIDAPHENTHION

Structure

Physicochemical Descriptors

Cross References