EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10988128

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10988128


InChI Key	NCNFJZCCVWIZNK-UHFFFAOYSA-N
Smiles	CCC(CO)(CO)CO.CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
InChI	InChI=1S/C12H18N2O2.C6H14O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6(3-7,4-8)5-9/h10H,4-7H2,1-3H3;7-9H,2-5H2,1H3

InChI Key

NCNFJZCCVWIZNK-UHFFFAOYSA-N

Smiles

CCC(CO)(CO)CO.CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

InChI

InChI=1S/C12H18N2O2.C6H14O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-6(3-7,4-8)5-9/h10H,4-7H2,1-3H3;7-9H,2-5H2,1H3

Property Name	Value
Molecular Formula	C18H32N2O5
Molecular Weight	356.23
AlogP	1.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	119.55
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H32N2O5

Molecular Weight

356.23

AlogP

1.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

119.55

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68479-05-0
NORMAN SUSDAT
PubChem	172160

Resources

Reference

CAS NUMBER

68479-05-0

NORMAN SUSDAT

PubChem

172160

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

REACTION PRODUCT OF ISOPHORONE DIISOCYANATE WITH TRIMETHYLOLPROPANE AND 1,3-PROPANEDIOL

Structure

Physicochemical Descriptors

Cross References