EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID5064542

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID5064542


InChI Key	NAEXAHVLTQKKCY-UHFFFAOYSA-N
Smiles	O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC(Cl)=CC=C5Cl)=C3O
InChI	InChI=1/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)

InChI Key

NAEXAHVLTQKKCY-UHFFFAOYSA-N

Smiles

O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC(Cl)=CC=C5Cl)=C3O

InChI

InChI=1/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)

Property Name	Value
Molecular Formula	C24H15Cl2N5O3
Molecular Weight	491.06
AlogP	7.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	126.45
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H15Cl2N5O3

Molecular Weight

491.06

AlogP

7.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

126.45

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	6992-11-6
NORMAN SUSDAT
PubChem	81471
ChemSpider	21172638.0

Resources

Reference

CAS NUMBER

6992-11-6

NORMAN SUSDAT

PubChem

81471

ChemSpider

21172638.0

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-NAPHTHALENECARBOXAMIDE, 4-[(2,5-DICHLOROPHENYL)AZO]-N-(2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOL-5-YL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References