EcoDrugPlus


Synonyms	3-Methylcholanthrene
Molecule Category	Free-form
UNII	214U33M1RL
EPA CompTox	DTXSID0020862
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

3-Methylcholanthrene

Molecule Category

Free-form

UNII

214U33M1RL

EPA CompTox

DTXSID0020862

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	PPQNQXQZIWHJRB-UHFFFAOYSA-N
Smiles	Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25
InChI	InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

InChI Key

PPQNQXQZIWHJRB-UHFFFAOYSA-N

Smiles

Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25

InChI

InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

Property Name	Value
Molecular Formula	C21H16
Molecular Weight	268.35
AlogP	5.64
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C21H16

Molecular Weight

268.35

AlogP

5.64

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	56-49-5
ChEMBL	CHEMBL40583
FDA SRS	214U33M1RL

Resources

Reference

CAS NUMBER

56-49-5

ChEMBL

CHEMBL40583

FDA SRS

214U33M1RL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-METHYLCHOLANTHRENE

Structure

Physicochemical Descriptors

Cross References