EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70866554

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70866554


InChI Key	ZLVBRIMUCPVJIT-UHFFFAOYSA-N
Smiles	CCCCC(CC)CNC1(C=CCc2ccccc12)N=Nc1ccc(cc1C)N=Nc1ccccc1C
InChI	InChI=1S/C32H39N5/c1-5-7-14-26(6-2)23-33-32(21-12-16-27-15-9-10-17-29(27)32)37-36-31-20-19-28(22-25(31)4)34-35-30-18-11-8-13-24(30)3/h8-13,15,17-22,26,33H,5-7,14,16,23H2,1-4H3

InChI Key

ZLVBRIMUCPVJIT-UHFFFAOYSA-N

Smiles

CCCCC(CC)CNC1(C=CCc2ccccc12)N=Nc1ccc(cc1C)N=Nc1ccccc1C

InChI

InChI=1S/C32H39N5/c1-5-7-14-26(6-2)23-33-32(21-12-16-27-15-9-10-17-29(27)32)37-36-31-20-19-28(22-25(31)4)34-35-30-18-11-8-13-24(30)3/h8-13,15,17-22,26,33H,5-7,14,16,23H2,1-4H3

Property Name	Value
Molecular Formula	C32H39N5
Molecular Weight	493.32
AlogP	9.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	61.47
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C32H39N5

Molecular Weight

493.32

AlogP

9.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

61.47

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	56358-09-9
NORMAN SUSDAT
PubChem	6453331
ChemSpider	4955715.0

Resources

Reference

CAS NUMBER

56358-09-9

NORMAN SUSDAT

PubChem

6453331

ChemSpider

4955715.0

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

N-(2-ETHYLHEXYL)-1-({2-METHYL-4-[(2-METHYLPHENYL)DIAZENYL]PHENYL}DIAZENYL)NAPHTHALEN-2-AMINE

Structure

Physicochemical Descriptors

Cross References