EcoDrugPlus


Synonyms	Para-Cymene
Molecule Category	Free-form
UNII	1G1C8T1N7Q
EPA CompTox	DTXSID3026645
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

Para-Cymene

Molecule Category

Free-form

UNII

1G1C8T1N7Q

EPA CompTox

DTXSID3026645

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	HFPZCAJZSCWRBC-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C)cc1
InChI	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChI Key

HFPZCAJZSCWRBC-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(C)cc1

InChI

InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C10H14
Molecular Weight	134.22
AlogP	3.51
Number of Rotational Bond	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H14

Molecular Weight

134.22

AlogP

3.51

Number of Rotational Bond

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	99-87-6
ChEMBL	CHEMBL442915
FDA SRS	1G1C8T1N7Q
PDB	MML
PubChem	7463
SureChEMBL	SCHEMBL1143
ZINC	ZINC00968246

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

P-CYMENE

Structure

Physicochemical Descriptors

Cross References