EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZLK0TSX93
EPA CompTox	DTXSID00240969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZLK0TSX93

EPA CompTox

DTXSID00240969


InChI Key	XKLNOVWDVMWTOB-UHFFFAOYSA-N
Smiles	C1CCc2c(C1)[nH]c1ccccc21
InChI	InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2

InChI Key

XKLNOVWDVMWTOB-UHFFFAOYSA-N

Smiles

C1CCc2c(C1)[nH]c1ccccc21

InChI

InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2

Property Name	Value
Molecular Formula	C12H13N1
Molecular Weight	171.1
AlogP	3.05
Hydrogen Bond Donor	1.0
Polar Surface Area	15.79
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H13N1

Molecular Weight

171.1

AlogP

3.05

Hydrogen Bond Donor

1.0

Polar Surface Area

15.79

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	942-01-8
NORMAN SUSDAT
FDA SRS	8ZLK0TSX93
PubChem	13664
ChemSpider	6593.0

Resources

Reference

CAS NUMBER

942-01-8

NORMAN SUSDAT

FDA SRS

8ZLK0TSX93

PubChem

13664

ChemSpider

6593.0

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

1,2,3,4-TETRAHYDROCARBAZOLE

Structure

Physicochemical Descriptors

Cross References