EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7B08Z34L7O
EPA CompTox	DTXSID5040330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7B08Z34L7O

EPA CompTox

DTXSID5040330


InChI Key	XIBXUAZIZXDFTG-UHFFFAOYSA-N
Smiles	CC(=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)N
InChI	InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)

InChI Key

XIBXUAZIZXDFTG-UHFFFAOYSA-N

Smiles

CC(=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)N

InChI

InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)

Property Name	Value
Molecular Formula	C14H13Cl2N2O2P1S1
Molecular Weight	373.98
AlogP	5.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	54.34
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H13Cl2N2O2P1S1

Molecular Weight

373.98

AlogP

5.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

54.34

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4104-14-7
NORMAN SUSDAT
FDA SRS	7B08Z34L7O
ChemSpider	7844636.0

Resources

Reference

CAS NUMBER

4104-14-7

NORMAN SUSDAT

FDA SRS

7B08Z34L7O

ChemSpider

7844636.0

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

PHOSACETIM

Structure

Physicochemical Descriptors

Cross References