EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UAH433YE8F
EPA CompTox	DTXSID9051876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UAH433YE8F

EPA CompTox

DTXSID9051876


InChI Key	CFCALFPBVJLIHA-OCOZRVBESA-N
Smiles	CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C20H20BrN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)/b25-24+

InChI Key

CFCALFPBVJLIHA-OCOZRVBESA-N

Smiles

CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H20BrN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)/b25-24+

Property Name	Value
Molecular Formula	C20H20Br1N7O6
Molecular Weight	533.07
AlogP	6.04
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	179.85
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H20Br1N7O6

Molecular Weight

533.07

AlogP

6.04

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

179.85

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	22578-86-5
NORMAN SUSDAT
FDA SRS	UAH433YE8F
ChemSpider	81016.0

Resources

Reference

CAS NUMBER

22578-86-5

NORMAN SUSDAT

FDA SRS

UAH433YE8F

ChemSpider

81016.0

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, 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

C.I.DISPERSE BLUE 281

Structure

Physicochemical Descriptors

Cross References