EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8R87749YB7
EPA CompTox	DTXSID10194707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8R87749YB7

EPA CompTox

DTXSID10194707


InChI Key	QADVJDGFQGNSIF-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3

InChI Key

QADVJDGFQGNSIF-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C11H13NO4/c1-11(2,3)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3

Property Name	Value
Molecular Formula	C11H13N1O4
Molecular Weight	223.08
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	69.44
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H13N1O4

Molecular Weight

223.08

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

69.44

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4195-17-9
NORMAN SUSDAT
FDA SRS	8R87749YB7
PubChem	77859
ChemSpider	70251.0

Resources

Reference

CAS NUMBER

4195-17-9

NORMAN SUSDAT

FDA SRS

8R87749YB7

PubChem

77859

ChemSpider

70251.0

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

4-NITROPHENYL TRIMETHYLACETATE

Structure

Physicochemical Descriptors

Cross References