EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3D5HT67AM4
EPA CompTox	DTXSID00215319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3D5HT67AM4

EPA CompTox

DTXSID00215319


InChI Key	SJJAUALFDHHSCH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)c1c(cccc1)[N+](=O)[O-]
InChI	InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)18(20)21/h9-10,12-13H,2-8,11,14H2,1H3

InChI Key

SJJAUALFDHHSCH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)c1c(cccc1)[N+](=O)[O-]

InChI

InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-11-14-22-17(19)15-12-9-10-13-16(15)18(20)21/h9-10,12-13H,2-8,11,14H2,1H3

Property Name	Value
Molecular Formula	C17H25N1O4
Molecular Weight	307.18
AlogP	4.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	69.44
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H25N1O4

Molecular Weight

307.18

AlogP

4.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

69.44

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6500-28-3
NORMAN SUSDAT
FDA SRS	3D5HT67AM4
PubChem	80996
ChemSpider	73077.0

Resources

Reference

CAS NUMBER

6500-28-3

NORMAN SUSDAT

FDA SRS

3D5HT67AM4

PubChem

80996

ChemSpider

73077.0

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

DECYL 2-NITROBENZOATE

Structure

Physicochemical Descriptors

Cross References