EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90161836

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90161836


InChI Key	ZGEXBICQPGHLKE-UHFFFAOYSA-N
Smiles	Oc1c(cc(c(c2c(c(O)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C12H4N6O14/c19-11-5(15(25)26)1-3(13(21)22)7(9(11)17(29)30)8-4(14(23)24)2-6(16(27)28)12(20)10(8)18(31)32/h1-2,19-20H

InChI Key

ZGEXBICQPGHLKE-UHFFFAOYSA-N

Smiles

Oc1c(cc(c(c2c(c(O)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H4N6O14/c19-11-5(15(25)26)1-3(13(21)22)7(9(11)17(29)30)8-4(14(23)24)2-6(16(27)28)12(20)10(8)18(31)32/h1-2,19-20H

Property Name	Value
Molecular Formula	C12H4N6O14
Molecular Weight	455.98
AlogP	2.21
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	299.3
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C12H4N6O14

Molecular Weight

455.98

AlogP

2.21

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

299.3

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	14184-98-6
NORMAN SUSDAT
PubChem	84244
ChemSpider	76001.0

Resources

Reference

CAS NUMBER

14184-98-6

NORMAN SUSDAT

PubChem

84244

ChemSpider

76001.0

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

2,2',4,4',6,6'-HEXANITRO(1,1'-BIPHENYL)-3,3'-DIOL

Structure

Physicochemical Descriptors

Cross References