EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QK7QSF258T
EPA CompTox	DTXSID80233596

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QK7QSF258T

EPA CompTox

DTXSID80233596


InChI Key	IMNGOUVKEPRZHR-UHFFFAOYSA-N
Smiles	CCCCCCCOC(=O)c1ccc(cc1)N(C)C
InChI	InChI=1S/C16H25NO2/c1-4-5-6-7-8-13-19-16(18)14-9-11-15(12-10-14)17(2)3/h9-12H,4-8,13H2,1-3H3

InChI Key

IMNGOUVKEPRZHR-UHFFFAOYSA-N

Smiles

CCCCCCCOC(=O)c1ccc(cc1)N(C)C

InChI

InChI=1S/C16H25NO2/c1-4-5-6-7-8-13-19-16(18)14-9-11-15(12-10-14)17(2)3/h9-12H,4-8,13H2,1-3H3

Property Name	Value
Molecular Formula	C16H25N1O2
Molecular Weight	263.19
AlogP	3.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	29.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H25N1O2

Molecular Weight

263.19

AlogP

3.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

29.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84604-77-3
NORMAN SUSDAT
FDA SRS	QK7QSF258T
PubChem	3019994
ChemSpider	2287013.0

Resources

Reference

CAS NUMBER

84604-77-3

NORMAN SUSDAT

FDA SRS

QK7QSF258T

PubChem

3019994

ChemSpider

2287013.0

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

HEPTYL 4-(DIMETHYLAMINO)BENZOATE

Structure

Physicochemical Descriptors

Cross References