EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VUN3VA4S9P
EPA CompTox	DTXSID50232995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VUN3VA4S9P

EPA CompTox

DTXSID50232995


InChI Key	QUDAPQXQGBIUAR-UHFFFAOYSA-N
Smiles	CC1=Nc2c(cc(cc2)C(=O)O)C1(C)C
InChI	InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)

InChI Key

QUDAPQXQGBIUAR-UHFFFAOYSA-N

Smiles

CC1=Nc2c(cc(cc2)C(=O)O)C1(C)C

InChI

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

Property Name	Value
Molecular Formula	C12H13N1O2
Molecular Weight	203.09
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N1O2

Molecular Weight

203.09

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	84100-84-5
NORMAN SUSDAT
FDA SRS	VUN3VA4S9P
PubChem	3019696
ChemSpider	2286802.0

Resources

Reference

CAS NUMBER

84100-84-5

NORMAN SUSDAT

FDA SRS

VUN3VA4S9P

PubChem

3019696

ChemSpider

2286802.0

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

2,3,3-TRIMETHYL-3H-INDOLE-5-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References