EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70967095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70967095


InChI Key	MBUAAMOJATXYKR-UHFFFAOYSA-N
Smiles	Nc1ccc(OP(=S)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1
InChI	InChI=1S/C18H18N3O3PS/c19-13-1-7-16(8-2-13)22-25(26,23-17-9-3-14(20)4-10-17)24-18-11-5-15(21)6-12-18/h1-12H,19-21H2

InChI Key

MBUAAMOJATXYKR-UHFFFAOYSA-N

Smiles

Nc1ccc(OP(=S)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1

InChI

InChI=1S/C18H18N3O3PS/c19-13-1-7-16(8-2-13)22-25(26,23-17-9-3-14(20)4-10-17)24-18-11-5-15(21)6-12-18/h1-12H,19-21H2

Property Name	Value
Molecular Formula	C18H18N3O3P1S1
Molecular Weight	387.08
AlogP	4.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	105.75
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H18N3O3P1S1

Molecular Weight

387.08

AlogP

4.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

105.75

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52664-35-4
NORMAN SUSDAT
PubChem	104278
ChemSpider	94141.0

Resources

Reference

CAS NUMBER

52664-35-4

NORMAN SUSDAT

PubChem

104278

ChemSpider

94141.0

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

O,O,O-TRIS(4-AMINOPHENYL) PHOSPHOROTHIOATE

Structure

Physicochemical Descriptors

Cross References