EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C317706XA7
EPA CompTox	DTXSID80147487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C317706XA7

EPA CompTox

DTXSID80147487


InChI Key	BLJBDLGFKNXUCB-UHFFFAOYSA-N
Smiles	CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI	InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3

InChI Key

BLJBDLGFKNXUCB-UHFFFAOYSA-N

Smiles

CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3

Property Name	Value
Molecular Formula	C7H14N2O6
Molecular Weight	222.09
AlogP	1.21
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	104.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H14N2O6

Molecular Weight

222.09

AlogP

1.21

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

104.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	10605-24-0
NORMAN SUSDAT
FDA SRS	C317706XA7
PubChem	25430
ChemSpider	23742.0

Resources

Reference

CAS NUMBER

10605-24-0

NORMAN SUSDAT

FDA SRS

C317706XA7

PubChem

25430

ChemSpider

23742.0

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...

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Last update: Monday, 3 November 2025

2-METHYL-2-PROPYLPROPANE-1,3-DIYL DINITRATE

Structure

Physicochemical Descriptors

Cross References