EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60194156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60194156


InChI Key	VZPYZYHXSMGBJT-UHFFFAOYSA-N
Smiles	CC(C)CCCCCc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)9-13(14(11)17)16(20)21/h8-10,17H,3-7H2,1-2H3

InChI Key

VZPYZYHXSMGBJT-UHFFFAOYSA-N

Smiles

CC(C)CCCCCc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-12(15(18)19)9-13(14(11)17)16(20)21/h8-10,17H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C14H20N2O5
Molecular Weight	296.14
AlogP	3.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	106.51
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H20N2O5

Molecular Weight

296.14

AlogP

3.97

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

106.51

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41227-52-5
NORMAN SUSDAT
PubChem	6451697
ChemSpider	4954154.0

Resources

Reference

CAS NUMBER

41227-52-5

NORMAN SUSDAT

PubChem

6451697

ChemSpider

4954154.0

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-ISOOCTYL-4,6-DINITROPHENOL

Structure

Physicochemical Descriptors

Cross References