EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F8PXU2K9RP
EPA CompTox	DTXSID70191530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F8PXU2K9RP

EPA CompTox

DTXSID70191530


InChI Key	KMOODDWVCAWHMC-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H15NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-6,9H,7-8H2,1-2H3

InChI Key

KMOODDWVCAWHMC-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H15NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-6,9H,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H15N1O4
Molecular Weight	237.1
AlogP	2.8
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	69.44
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H15N1O4

Molecular Weight

237.1

AlogP

2.8

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

69.44

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	38120-06-8
NORMAN SUSDAT
FDA SRS	F8PXU2K9RP
PubChem	94875
ChemSpider	85602.0

Resources

Reference

CAS NUMBER

38120-06-8

NORMAN SUSDAT

FDA SRS

F8PXU2K9RP

PubChem

94875

ChemSpider

85602.0

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

ISOPENTYL 4-NITROBENZOATE

Structure

Physicochemical Descriptors

Cross References