EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7L2826R7MU
EPA CompTox	DTXSID90172487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7L2826R7MU

EPA CompTox

DTXSID90172487


InChI Key	FBHJNBWUGONVNS-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(O)c(c1)[N+]([O-])=O
InChI	InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3

InChI Key

FBHJNBWUGONVNS-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(O)c(c1)[N+]([O-])=O

InChI

InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3

Property Name	Value
Molecular Formula	C9H9N1O5
Molecular Weight	211.05
AlogP	1.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	89.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9N1O5

Molecular Weight

211.05

AlogP

1.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

89.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	19013-10-6
NORMAN SUSDAT
FDA SRS	7L2826R7MU
PubChem	87895
ChemSpider	79298.0

Resources

Reference

CAS NUMBER

19013-10-6

NORMAN SUSDAT

FDA SRS

7L2826R7MU

PubChem

87895

ChemSpider

79298.0

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

ETHYL 4-HYDROXY-3-NITROBENZOATE

Structure

Physicochemical Descriptors

Cross References