EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1QRP20775S
EPA CompTox	DTXSID4037617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1QRP20775S

EPA CompTox

DTXSID4037617


InChI Key	DTAPQAJKAFRNJB-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cc(C)cc(c1)C(C)C
InChI	InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

InChI Key

DTAPQAJKAFRNJB-UHFFFAOYSA-N

Smiles

CNC(=O)Oc1cc(C)cc(c1)C(C)C

InChI

InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	3.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.82
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

3.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.82

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2631-37-0
NORMAN SUSDAT
FDA SRS	1QRP20775S
PubChem	17516
ChemSpider	16563.0

Resources

Reference

CAS NUMBER

2631-37-0

NORMAN SUSDAT

FDA SRS

1QRP20775S

PubChem

17516

ChemSpider

16563.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References