EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50867307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50867307


InChI Key	VHAKYQXQOXNMCV-UHFFFAOYSA-N
Smiles	O=C1OC(C2=CC=C(C=C2)N(C)C)(C=3C=CC=CC13)N(C4=CC=C(C=C4)CCCCCCCC)C5=CC=C(C=C5)CCCCCCCC
InChI	InChI=1/C44H56N2O2/c1-5-7-9-11-13-15-19-35-23-29-39(30-24-35)46(40-31-25-36(26-32-40)20-16-14-12-10-8-6-2)44(37-27-33-38(34-28-37)45(3)4)42-22-18-17-21-41(42)43(47)48-44/h17-18,21-34H,5-16,19-20H2,1-4H3

InChI Key

VHAKYQXQOXNMCV-UHFFFAOYSA-N

Smiles

O=C1OC(C2=CC=C(C=C2)N(C)C)(C=3C=CC=CC13)N(C4=CC=C(C=C4)CCCCCCCC)C5=CC=C(C=C5)CCCCCCCC

InChI

InChI=1/C44H56N2O2/c1-5-7-9-11-13-15-19-35-23-29-39(30-24-35)46(40-31-25-36(26-32-40)20-16-14-12-10-8-6-2)44(37-27-33-38(34-28-37)45(3)4)42-22-18-17-21-41(42)43(47)48-44/h17-18,21-34H,5-16,19-20H2,1-4H3

Property Name	Value
Molecular Formula	C44H56N2O2
Molecular Weight	644.43
AlogP	11.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	32.78
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C44H56N2O2

Molecular Weight

644.43

AlogP

11.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

32.78

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	67697-75-0
NORMAN SUSDAT
PubChem	106772

Resources

Reference

CAS NUMBER

67697-75-0

NORMAN SUSDAT

PubChem

106772

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-[BIS(4-OCTYLPHENYL)AMINO]-3-[4-(DIMETHYLAMINO)PHENYL]PHTHALIDE

Structure

Physicochemical Descriptors

Cross References