EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	151MU54E8I
EPA CompTox	DTXSID40867674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

151MU54E8I

EPA CompTox

DTXSID40867674


InChI Key	LSJVFMHIFWWGDY-UHFFFAOYSA-N
Smiles	O=C(OCCC(C)CCC=C(C)C)C=1C=CC=CC1N
InChI	InChI=1/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3

InChI Key

LSJVFMHIFWWGDY-UHFFFAOYSA-N

Smiles

O=C(OCCC(C)CCC=C(C)C)C=1C=CC=CC1N

InChI

InChI=1/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3

Property Name	Value
Molecular Formula	C17H25NO2
Molecular Weight	275.19
AlogP	4.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	52.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H25NO2

Molecular Weight

275.19

AlogP

4.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

52.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68555-57-7
NORMAN SUSDAT
FDA SRS	151MU54E8I
PubChem	109467

Resources

Reference

CAS NUMBER

68555-57-7

NORMAN SUSDAT

FDA SRS

151MU54E8I

PubChem

109467

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

3,7-DIMETHYLOCT-6-ENYL 2-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References