EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8069773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8069773


InChI Key	HBILSJNKFHVBOX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1=C/C(=NNc2ccccc2[N+](=O)[O-])/C(=O)C=C1
InChI	InChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24(28)22(19-20)26-25-21-15-12-13-16-23(21)27(29)30/h12-13,15-19,25H,2-11,14H2,1H3/b26-22+

InChI Key

HBILSJNKFHVBOX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1=C/C(=NNc2ccccc2[N+](=O)[O-])/C(=O)C=C1

InChI

InChI=1S/C24H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24(28)22(19-20)26-25-21-15-12-13-16-23(21)27(29)30/h12-13,15-19,25H,2-11,14H2,1H3/b26-22+

Property Name	Value
Molecular Formula	C24H33N3O3
Molecular Weight	411.25
AlogP	6.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	84.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H33N3O3

Molecular Weight

411.25

AlogP

6.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

84.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	63216-93-3
NORMAN SUSDAT
ChemSpider	7851063.0

Resources

Reference

CAS NUMBER

63216-93-3

NORMAN SUSDAT

ChemSpider

7851063.0

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

PHENOL, 4-DODECYL-2-[(2-NITROPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References