EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AUN3CNR8VN
EPA CompTox	DTXSID4062062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AUN3CNR8VN

EPA CompTox

DTXSID4062062


InChI Key	HUXIAXQSTATULQ-UHFFFAOYSA-N
Smiles	COc1c(NC(=O)c2c(OP(=O)([O-])[O-])cc3ccc(Br)cc3c2)cccc1
InChI	InChI=1S/C18H15BrNO6P/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)

InChI Key

HUXIAXQSTATULQ-UHFFFAOYSA-N

Smiles

COc1c(NC(=O)c2c(OP(=O)([O-])[O-])cc3ccc(Br)cc3c2)cccc1

InChI

InChI=1S/C18H15BrNO6P/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)

Property Name	Value
Molecular Formula	C18H15Br1N1O6P1
Molecular Weight	450.98
AlogP	4.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	108.58
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H15Br1N1O6P1

Molecular Weight

450.98

AlogP

4.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

108.58

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1919-91-1
NORMAN SUSDAT
FDA SRS	AUN3CNR8VN
PubChem	74715
ChemSpider	19970651.0

Resources

Reference

CAS NUMBER

1919-91-1

NORMAN SUSDAT

FDA SRS

AUN3CNR8VN

PubChem

74715

ChemSpider

19970651.0

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

2-NAPHTHALENECARBOXAMIDE, 7-BROMO-N-(2-METHOXYPHENYL)-3-(PHOSPHONOOXY)-

Structure

Physicochemical Descriptors

Cross References