EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50146083

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50146083


InChI Key	QRVDMPWQMPXKJE-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=CC(C(C)C)=C1N=C=O.CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O
InChI	InChI=1S/C17H22N2O2.C13H17NO/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20;1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h7,10-12H,1-6H3;5-7,9-10H,1-4H3

InChI Key

QRVDMPWQMPXKJE-UHFFFAOYSA-N

Smiles

CC(C)C1=CC=CC(C(C)C)=C1N=C=O.CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O

InChI

InChI=1S/C17H22N2O2.C13H17NO/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20;1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h7,10-12H,1-6H3;5-7,9-10H,1-4H3

Property Name	Value
Molecular Formula	C30H39N3O3
Molecular Weight	489.3
AlogP	8.89
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	88.29
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H39N3O3

Molecular Weight

489.3

AlogP

8.89

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

88.29

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	103837-26-9
NORMAN SUSDAT
PubChem	44147922

Resources

Reference

CAS NUMBER

103837-26-9

NORMAN SUSDAT

PubChem

44147922

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

BENZENE, 2,4-DIISOCYANATO-1,3,5-TRIS(1-METHYLETHYL)-, POLYMER WITH 2-ISOCYANATO-1,3-BIS(1-METHYLETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References