EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070988


InChI Key	JGBUAMUCCZLTBW-UHFFFAOYSA-L
Smiles	N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.O=S(=O)([O-])[O-]
InChI	InChI=1/2C24H22N3O4.H2O4S/c21-3-30-21-16-20(22(31-4-2)15-19(21)26-25)27(23(28)17-11-7-5-8-12-17)24(29)18-13-9-6-10-14-18;1-5(2,3)4/h25-16H,3-4H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2

InChI Key

JGBUAMUCCZLTBW-UHFFFAOYSA-L

Smiles

N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.N#[N+]C=1C=C(OCC)C(=CC1OCC)N(C(=O)C=2C=CC=CC2)C(=O)C=3C=CC=CC3.O=S(=O)([O-])[O-]

InChI

InChI=1/2C24H22N3O4.H2O4S/c2*1-3-30-21-16-20(22(31-4-2)15-19(21)26-25)27(23(28)17-11-7-5-8-12-17)24(29)18-13-9-6-10-14-18;1-5(2,3)4/h2*5-16H,3-4H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2

Property Name	Value
Molecular Formula	C24H22N3O4
Molecular Weight	928.27
AlogP	9.57
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	14.0
Polar Surface Area	248.24
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C24H22N3O4

Molecular Weight

928.27

AlogP

9.57

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

14.0

Polar Surface Area

248.24

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	68015-97-4
NORMAN SUSDAT
PubChem	21118134

Resources

Reference

CAS NUMBER

68015-97-4

NORMAN SUSDAT

PubChem

21118134

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-[BIS(BENZOYL)AMINO]-2,5-DIETHOXYBENZENEDIAZONIUM SULPHATE

Structure

Physicochemical Descriptors

Cross References