EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QBQPHOGKJGVMQQ-UHFFFAOYSA-N
Smiles	N#CC1=C(N=C(NCCCC)C(N=NC=2C=CC(=CC2C3=NC(=NO3)CCOCCC)[N+](=O)[O-])=C1C)NCCCC
InChI	InChI=1/C28H37N9O4/c1-5-8-13-30-26-22(18-29)19(4)25(27(33-26)31-14-9-6-2)35-34-23-11-10-20(37(38)39)17-21(23)28-32-24(36-41-28)12-16-40-15-7-3/h10-11,17H,5-9,12-16H2,1-4H3,(H2,30,31,33)

InChI Key

QBQPHOGKJGVMQQ-UHFFFAOYSA-N

Smiles

N#CC1=C(N=C(NCCCC)C(N=NC=2C=CC(=CC2C3=NC(=NO3)CCOCCC)[N+](=O)[O-])=C1C)NCCCC

InChI

InChI=1/C28H37N9O4/c1-5-8-13-30-26-22(18-29)19(4)25(27(33-26)31-14-9-6-2)35-34-23-11-10-20(37(38)39)17-21(23)28-32-24(36-41-28)12-16-40-15-7-3/h10-11,17H,5-9,12-16H2,1-4H3,(H2,30,31,33)

Property Name	Value
Molecular Formula	C28H38N9O4
Molecular Weight	563.3
AlogP	6.45
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	179.98
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H38N9O4

Molecular Weight

563.3

AlogP

6.45

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

179.98

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	85392-22-9
NORMAN SUSDAT
PubChem	11970934

Resources

Reference

CAS NUMBER

85392-22-9

NORMAN SUSDAT

PubChem

11970934

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

2,6-BIS(BUTYLAMINO)-4-METHYL-5-[[4-NITRO-2-[3-(2-PROPOXYETHYL)-1,2,4-OXADIAZOL-5-YL]PHENYL]AZO]NICOTINONITRILE

Structure

Physicochemical Descriptors

Cross References