EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HG7KGB7FEF
EPA CompTox	DTXSID90227704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HG7KGB7FEF

EPA CompTox

DTXSID90227704


InChI Key	YJXYEXVSERPXCI-UHFFFAOYSA-N
Smiles	CN(CCCCCCN(C)c1cc(C)c(C=C(C#N)C#N)cc1)c1cc(C)c(C=C(C#N)C#N)cc1
InChI	InChI=1S/C30H32N6/c1-23-15-29(11-9-27(23)17-25(19-31)20-32)35(3)13-7-5-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(21-33)22-34/h9-12,15-18H,5-8,13-14H2,1-4H3

InChI Key

YJXYEXVSERPXCI-UHFFFAOYSA-N

Smiles

CN(CCCCCCN(C)c1cc(C)c(C=C(C#N)C#N)cc1)c1cc(C)c(C=C(C#N)C#N)cc1

InChI

InChI=1S/C30H32N6/c1-23-15-29(11-9-27(23)17-25(19-31)20-32)35(3)13-7-5-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(21-33)22-34/h9-12,15-18H,5-8,13-14H2,1-4H3

Property Name	Value
Molecular Formula	C30H32N6
Molecular Weight	476.27
AlogP	6.3
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	101.64
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H32N6

Molecular Weight

476.27

AlogP

6.3

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

101.64

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	76905-54-9
NORMAN SUSDAT
FDA SRS	HG7KGB7FEF
PubChem	71300554
ChemSpider	21163162.0

Resources

Reference

CAS NUMBER

76905-54-9

NORMAN SUSDAT

FDA SRS

HG7KGB7FEF

PubChem

71300554

ChemSpider

21163162.0

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'-(HEXANE-1,6-DIYLBIS((METHYLIMINO)(2-METHYL-4,1-PHENYLENE)METHYLIDYNE))BISMALONONITRILE

Structure

Physicochemical Descriptors

Cross References