EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2072095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2072095


InChI Key	MMJKUMWJCYGICY-UHFFFAOYSA-N
Smiles	COCCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C20H18BrN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3/b24-23+

InChI Key

MMJKUMWJCYGICY-UHFFFAOYSA-N

Smiles

COCCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H18BrN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3/b24-23+

Property Name	Value
Molecular Formula	C20H18Br1N5O5
Molecular Weight	487.05
AlogP	6.28
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	132.26
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H18Br1N5O5

Molecular Weight

487.05

AlogP

6.28

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

132.26

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	70660-55-8
NORMAN SUSDAT
PubChem	116782
ChemSpider	104388.0

Resources

Reference

CAS NUMBER

70660-55-8

NORMAN SUSDAT

PubChem

116782

ChemSpider

104388.0

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...

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Last update: Monday, 3 November 2025

1-NAPHTHALENAMINE, 4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-N-(3-METHOXYPROPYL)-

Structure

Physicochemical Descriptors

Cross References