EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20205479

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20205479


InChI Key	PQJDXVDLMFCBQD-UHFFFAOYSA-N
Smiles	Nc1c(NC(CO)(CO)CO)ccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2

InChI Key

PQJDXVDLMFCBQD-UHFFFAOYSA-N

Smiles

Nc1c(NC(CO)(CO)CO)ccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2

Property Name	Value
Molecular Formula	C10H15N3O5
Molecular Weight	257.1
AlogP	-0.7
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	141.88
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H15N3O5

Molecular Weight

257.1

AlogP

-0.7

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

141.88

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	56932-45-7
NORMAN SUSDAT
PubChem	5484182
ChemSpider	4588404.0

Resources

Reference

CAS NUMBER

56932-45-7

NORMAN SUSDAT

PubChem

5484182

ChemSpider

4588404.0

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

N1-(TRIS(HYDROXYMETHYL))METHYL-4-NITRO-1,2-PHENYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References