EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5MKT2S865H
EPA CompTox	DTXSID7071600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5MKT2S865H

EPA CompTox

DTXSID7071600


InChI Key	DHCRSUDNZBCHMQ-UHFFFAOYSA-N
Smiles	CC(=O)OCCc1cc(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C10H11NO4/c1-8(12)15-6-5-9-3-2-4-10(7-9)11(13)14/h2-4,7H,5-6H2,1H3

InChI Key

DHCRSUDNZBCHMQ-UHFFFAOYSA-N

Smiles

CC(=O)OCCc1cc(ccc1)[N+](=O)[O-]

InChI

InChI=1S/C10H11NO4/c1-8(12)15-6-5-9-3-2-4-10(7-9)11(13)14/h2-4,7H,5-6H2,1H3

Property Name	Value
Molecular Formula	C10H11N1O4
Molecular Weight	209.07
AlogP	1.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	69.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N1O4

Molecular Weight

209.07

AlogP

1.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

69.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68527-46-8
NORMAN SUSDAT
FDA SRS	5MKT2S865H
PubChem	110451
ChemSpider	99144.0

Resources

Reference

CAS NUMBER

68527-46-8

NORMAN SUSDAT

FDA SRS

5MKT2S865H

PubChem

110451

ChemSpider

99144.0

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

BENZENEETHANOL, 3-NITRO-, ACETATE (ESTER)

Structure

Physicochemical Descriptors

Cross References