EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MZ5GSA8S3B
EPA CompTox	DTXSID90193970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MZ5GSA8S3B

EPA CompTox

DTXSID90193970


InChI Key	JWXOAOUZIHUGMP-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3

InChI Key

JWXOAOUZIHUGMP-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3

Property Name	Value
Molecular Formula	C15H22N2O5
Molecular Weight	310.15
AlogP	4.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	106.51
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H22N2O5

Molecular Weight

310.15

AlogP

4.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

106.51

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4097-34-1
NORMAN SUSDAT
FDA SRS	MZ5GSA8S3B
PubChem	77729
ChemSpider	70129.0

Resources

Reference

CAS NUMBER

4097-34-1

NORMAN SUSDAT

FDA SRS

MZ5GSA8S3B

PubChem

77729

ChemSpider

70129.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,6-DINITRO-4-NONYLPHENOL

Structure

Physicochemical Descriptors

Cross References