EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7TJT8X832U

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7TJT8X832U


InChI Key	NTZDIRFODDGCIF-UHFFFAOYSA-N
Smiles	Cc1ccccc1C(=O)N[P](N)(N)=O
InChI	InChI=1S/C8H12N3O2P/c1-6-4-2-3-5-7(6)8(12)11-14(9,10)13/h2-5H,1H3,(H5,9,10,11,12,13)

InChI Key

NTZDIRFODDGCIF-UHFFFAOYSA-N

Smiles

Cc1ccccc1C(=O)N[P](N)(N)=O

InChI

InChI=1S/C8H12N3O2P/c1-6-4-2-3-5-7(6)8(12)11-14(9,10)13/h2-5H,1H3,(H5,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H12N3O2P1
Molecular Weight	213.07
AlogP	1.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	101.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H12N3O2P1

Molecular Weight

213.07

AlogP

1.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

101.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	70788-29-3
NORMAN SUSDAT
FDA SRS	7TJT8X832U

Resources

Reference

CAS NUMBER

70788-29-3

NORMAN SUSDAT

FDA SRS

7TJT8X832U

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...

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Last update: Monday, 3 November 2025

TOLFAMIDE

Structure

Physicochemical Descriptors

Cross References