EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5TH1DKT35E
EPA CompTox	DTXSID8044591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5TH1DKT35E

EPA CompTox

DTXSID8044591


InChI Key	DLKDEVCJRCPTLN-UHFFFAOYSA-N
Smiles	CCCCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,2-3,8H2,1H3

InChI Key

DLKDEVCJRCPTLN-UHFFFAOYSA-N

Smiles

CCCCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C12H13NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C12H13N1O2
Molecular Weight	203.09
AlogP	2.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	37.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N1O2

Molecular Weight

203.09

AlogP

2.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

37.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1515-72-6
NORMAN SUSDAT
FDA SRS	5TH1DKT35E
PubChem	73812
ChemSpider	66447.0

Resources

Reference

CAS NUMBER

1515-72-6

NORMAN SUSDAT

FDA SRS

5TH1DKT35E

PubChem

73812

ChemSpider

66447.0

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

2-BUTYL-1H-ISOINDOLE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References