EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	USG7NUP2WD
EPA CompTox	DTXSID60198159

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

USG7NUP2WD

EPA CompTox

DTXSID60198159


InChI Key	FTLVJOVZLDLKLZ-UHFFFAOYSA-N
Smiles	CCOc1c(OCC)c(OCC)c(c2c1COC2=O)[N+](=O)[O-]
InChI	InChI=1S/C14H17NO7/c1-4-19-11-8-7-22-14(16)9(8)10(15(17)18)12(20-5-2)13(11)21-6-3/h4-7H2,1-3H3

InChI Key

FTLVJOVZLDLKLZ-UHFFFAOYSA-N

Smiles

CCOc1c(OCC)c(OCC)c(c2c1COC2=O)[N+](=O)[O-]

InChI

InChI=1S/C14H17NO7/c1-4-19-11-8-7-22-14(16)9(8)10(15(17)18)12(20-5-2)13(11)21-6-3/h4-7H2,1-3H3

Property Name	Value
Molecular Formula	C14H17N1O7
Molecular Weight	311.1
AlogP	2.46
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	97.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H17N1O7

Molecular Weight

311.1

AlogP

2.46

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

97.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4995-54-4
NORMAN SUSDAT
FDA SRS	USG7NUP2WD
PubChem	6452177
ChemSpider	4954618.0

Resources

Reference

CAS NUMBER

4995-54-4

NORMAN SUSDAT

FDA SRS

USG7NUP2WD

PubChem

6452177

ChemSpider

4954618.0

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

4,5,6-TRIETHOXY-7-NITROPHTHALIDE

Structure

Physicochemical Descriptors

Cross References