EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PW8ELR8SUD
EPA CompTox	DTXSID2058887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PW8ELR8SUD

EPA CompTox

DTXSID2058887


InChI Key	LNROIXNEIZSESG-UHFFFAOYSA-N
Smiles	Cc1cc(C=O)c(C)n1c1ccccc1
InChI	InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3

InChI Key

LNROIXNEIZSESG-UHFFFAOYSA-N

Smiles

Cc1cc(C=O)c(C)n1c1ccccc1

InChI

InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3

Property Name	Value
Molecular Formula	C13H13N1O1
Molecular Weight	199.1
AlogP	2.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	22.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H13N1O1

Molecular Weight

199.1

AlogP

2.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

22.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	83-18-1
NORMAN SUSDAT
FDA SRS	PW8ELR8SUD
PubChem	66515
ChemSpider	59886.0

Resources

Reference

CAS NUMBER

83-18-1

NORMAN SUSDAT

FDA SRS

PW8ELR8SUD

PubChem

66515

ChemSpider

59886.0

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

1H-PYRROLE-3-CARBOXALDEHYDE, 2,5-DIMETHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References