EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94H4RD93T7
EPA CompTox	DTXSID30165090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94H4RD93T7

EPA CompTox

DTXSID30165090


InChI Key	MCWXBNWFVFOQAS-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)ON1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3

InChI Key

MCWXBNWFVFOQAS-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)ON1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3

Property Name	Value
Molecular Formula	C13H13N1O5
Molecular Weight	263.08
AlogP	2.15
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	72.91
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13N1O5

Molecular Weight

263.08

AlogP

2.15

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

72.91

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	15263-20-4
NORMAN SUSDAT
FDA SRS	94H4RD93T7
PubChem	84857
ChemSpider	76549.0

Resources

Reference

CAS NUMBER

15263-20-4

NORMAN SUSDAT

FDA SRS

94H4RD93T7

PubChem

84857

ChemSpider

76549.0

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 N-(1,3-DIHYDRO-1,3-DIOXOISOINDOLYL) CARBONATE

Structure

Physicochemical Descriptors

Cross References