EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6067464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6067464


InChI Key	JIHCTUPQGPSRBD-UHFFFAOYSA-N
Smiles	COc1cc(ccc1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1cc(OC)c(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1
InChI	InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3

InChI Key

JIHCTUPQGPSRBD-UHFFFAOYSA-N

Smiles

COc1cc(ccc1Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1cc(OC)c(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1

InChI

InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3

Property Name	Value
Molecular Formula	C26H20N6O10
Molecular Weight	576.12
AlogP	6.49
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	215.08
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C26H20N6O10

Molecular Weight

576.12

AlogP

6.49

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

215.08

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	29398-96-7
NORMAN SUSDAT
PubChem	5486733
ChemSpider	4589039.0

Resources

Reference

CAS NUMBER

29398-96-7

NORMAN SUSDAT

PubChem

5486733

ChemSpider

4589039.0

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

[1,1'-BIPHENYL]-4,4'-DIAMINE, N,N'-BIS(2,4-DINITROPHENYL)-3,3'-DIMETHOXY-

Structure

Physicochemical Descriptors

Cross References