EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HZM3IZJ9S6
EPA CompTox	DTXSID70864510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HZM3IZJ9S6

EPA CompTox

DTXSID70864510


InChI Key	UHUIKPAIJHOKNF-UHFFFAOYSA-N
Smiles	CC1=CCC(CC1)C(C)(C)OC(=O)c2ccccc2N
InChI	InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3/t13-/m1/s1

InChI Key

UHUIKPAIJHOKNF-UHFFFAOYSA-N

Smiles

CC1=CCC(CC1)C(C)(C)OC(=O)c2ccccc2N

InChI

InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3/t13-/m1/s1

Property Name	Value
Molecular Formula	C17H23N1O2
Molecular Weight	273.17
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	52.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H23N1O2

Molecular Weight

273.17

AlogP

3.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

52.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	14481-52-8
NORMAN SUSDAT
FDA SRS	HZM3IZJ9S6
PubChem	61746
ChemSpider	55638.0

Resources

Reference

CAS NUMBER

14481-52-8

NORMAN SUSDAT

FDA SRS

HZM3IZJ9S6

PubChem

61746

ChemSpider

55638.0

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

3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 2-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References