EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P5X6MQ3GA2
EPA CompTox	DTXSID90226656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P5X6MQ3GA2

EPA CompTox

DTXSID90226656


InChI Key	IXBVTQBLDYIPSB-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(OCCCOc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]
InChI	InChI=1S/C15H12N4O10/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2

InChI Key

IXBVTQBLDYIPSB-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(OCCCOc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]

InChI

InChI=1S/C15H12N4O10/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2

Property Name	Value
Molecular Formula	C15H12N4O10
Molecular Weight	408.06
AlogP	3.17
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	191.02
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C15H12N4O10

Molecular Weight

408.06

AlogP

3.17

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

191.02

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	75762-43-5
NORMAN SUSDAT
FDA SRS	P5X6MQ3GA2
PubChem	20551653
ChemSpider	15167279.0

Resources

Reference

CAS NUMBER

75762-43-5

NORMAN SUSDAT

FDA SRS

P5X6MQ3GA2

PubChem

20551653

ChemSpider

15167279.0

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

1,1'-(PROPANE-1,3-DIYLBIS(OXY))BIS(2,4-DINITROBENZENE)

Structure

Physicochemical Descriptors

Cross References