EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90171819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90171819


InChI Key	PAAWXPHOQOQYNE-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)Oc1cccc2cccnc12
InChI	InChI=1S/C14H15NO3/c1-14(2,3)18-13(16)17-11-8-4-6-10-7-5-9-15-12(10)11/h4-9H,1-3H3

InChI Key

PAAWXPHOQOQYNE-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)Oc1cccc2cccnc12

InChI

InChI=1S/C14H15NO3/c1-14(2,3)18-13(16)17-11-8-4-6-10-7-5-9-15-12(10)11/h4-9H,1-3H3

Property Name	Value
Molecular Formula	C14H15N1O3
Molecular Weight	245.11
AlogP	3.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	48.42
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H15N1O3

Molecular Weight

245.11

AlogP

3.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

48.42

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	18595-55-6
NORMAN SUSDAT
PubChem	87716
ChemSpider	79135.0

Resources

Reference

CAS NUMBER

18595-55-6

NORMAN SUSDAT

PubChem

87716

ChemSpider

79135.0

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...

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Last update: Monday, 3 November 2025

TERT-BUTYL 8-QUINOLYL CARBONATE

Structure

Physicochemical Descriptors

Cross References