EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071721


InChI Key	HJZRUEKYRVURRV-UHFFFAOYSA-N
Smiles	OCC(CO)(CO)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C10H13N3O7/c14-4-10(5-15,6-16)11-8-2-1-7(12(17)18)3-9(8)13(19)20/h1-3,11,14-16H,4-6H2

InChI Key

HJZRUEKYRVURRV-UHFFFAOYSA-N

Smiles

OCC(CO)(CO)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H13N3O7/c14-4-10(5-15,6-16)11-8-2-1-7(12(17)18)3-9(8)13(19)20/h1-3,11,14-16H,4-6H2

Property Name	Value
Molecular Formula	C10H13N3O7
Molecular Weight	287.08
AlogP	-0.37
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	159.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H13N3O7

Molecular Weight

287.08

AlogP

-0.37

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

159.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68715-89-9
NORMAN SUSDAT
PubChem	111540
ChemSpider	100078.0

Resources

Reference

CAS NUMBER

68715-89-9

NORMAN SUSDAT

PubChem

111540

ChemSpider

100078.0

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...

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Last update: Monday, 3 November 2025

1,3-PROPANEDIOL, 2-[(2,4-DINITROPHENYL)AMINO]-2-(HYDROXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References