CAS |
CAS registry number |
Chemical_name |
Chemical Name |
Smiles |
SMILES structural information |
AIRPERCENT |
Environmental Partitioning (MacKay) I Air |
AIRPERCENT3 |
Environmental Partitioning (MacKay) III Air |
ALGCALC |
Algae (selen.) EC50 mg/l Prediction |
AOPOH50D |
Atmosph. oxidation (OH) |
AOPOZDAY |
Atmosph. oxidation (Ozone) |
BCFBINT |
Bioconcentration logBCF1 (Bintein) |
BCFSYR |
Bioconcentration logBCF2 (Syracuse) |
BPN |
Boiling point (C) |
BPP1 |
Biodegradation I Syracuse BPP Linear |
BPP2 |
Biodegradation I Syracuse BPP Non-linear |
BPP3 |
Biodegradation I Syracuse BPP Ultimate |
BPP4 |
Biodegradation I Syracuse BPP Primary |
CPMCALC |
CPDB Mouse TD50 mg/kg Prediction |
CPRCALC |
CPDB Rat TD50 mg/kg Prediction |
DAPHCALC |
Daphnia m. LC50 mg/l Prediction |
FATEFLAG |
Intermediate field, ignore |
GIABSHI |
Intermediate field, ignore |
GIABSLO |
% G.I. abs. for 1 mg dose |
HENRY |
Henry’s const. atmm3/Mole |
HYDRO50PERCENTD |
Hydrolysis |
LOGKOC |
LogKoc |
LOGKOW |
LogP oct/water |
MBPP1 |
Biodegradation I Syracuse MITI Linear |
MBPP2 |
Biodegradation I Syracuse MITI Non-linear |
MCFHCALC |
Fath. Minn. LC50 mg/l Prediction |
MOLWT |
Molecular wt. |
MPN |
Melting point (C) |
NPOLBFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein |
NPOLSFISH |
Lethal Body Burden (Fish) Polar narcosis LC50 mg/l for Syracuse |
OACUTE_NUM |
Intermediate field, ignore |
POLARBFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein |
POLSFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Syracuse |
RBARPOT |
Intermediate field, ignore |
SATCONMGL |
Max.sat.vap.conc.mg/l@20C |
SEDPERCENT3 |
Environmental Partitioning (MacKay) III Sediment |
SEDIMENTPERCENT |
Environmental Partitioning (MacKay) I Sediment |
SOILPERCENT |
Environmental Partitioning (MacKay) I Soil |
SOILPERCENT3 |
Environmental Partitioning (MacKay) III Soil |
SOLMGLH2O |
Solubility mg/l |
TETRCALC |
Tetrahym p. IG50 mg/l Prediction |
VAPMMHG |
Vapour press. mmHG |
WATERPERCENT |
Environmental Partitioning (MacKay) I Water |
WATERPERCENT3 |
Environmental Partitioning (MacKay) III Water |
ALGDISC |
Intermediate field, ignore |
ALGQUAL |
Algae (selen.) EC50 mg/l Domain |
ARHCALC |
ArH receptor binding Prediction |
ARHQUAL |
ArH receptor binding Domain |
CPMDISC |
Intermediate field, ignore |
CPMQUAL |
CPDB Mouse TD50 mg/kg Domain |
CPRDISC |
Intermediate field, ignore |
CPRQUAL |
CPDB Rat TD50 mg/kg Domain |
DAPHDISC |
Intermediate field, ignore |
DAPHQUAL |
Daphnia m. LC50 mg/l Domain |
DERMAL |
Dermal abs mg/cm2/event |
ECOALG |
Intermediate field, ignore |
ECODAPH |
Intermediate field, ignore |
ECOFISH |
Intermediate field, ignore |
ECOSARCL |
Intermediate field, ignore |
MCAIRCALC |
Respiratory sensitization Prediction |
MCAIRQUAL |
Respiratory sensitization Domain |
MCALCALC |
Skin sensitization Prediction |
MCALQUAL |
Skin sensitization Domain |
MCAMCALC |
Ames test Prediction |
MCAMQUAL |
Ames test Domain |
MCCMCALC |
Mouse, COMET assay Prediction |
MCCMQUAL |
Mouse, COMET assay Domain |
MCCRCALC |
Chrom. Aber. (CHO) Prediction |
MCCRQUAL |
Chrom. Aber. (CHO) Domain |
MCDLCALC |
Rodent, Dom. Lethal Prediction |
MCDLQUAL |
Rodent, Dom. Lethal Domain |
MCDNCALC |
DNA react. (Ashby fragments) Prediction |
MCDNQUAL |
DNA react. (Ashby fragments) Domain |
MCEACALC |
Estrogen receptor binding 1 Prediction |
MCEAQUAL |
Estrogen receptor binding 1 Domain |
MCEBCALC |
Estrogen receptor binding 2 Prediction |
MCEBQUAL |
Estrogen receptor binding 2 Domain |
MCF1CALC |
FDA Cancer Male Rat Prediction |
MCF1QUAL |
FDA Cancer Male Rat Domain |
MCF2CALC |
FDA Cancer Female Rat Prediction |
MCF2QUAL |
FDA Cancer Female Rat Domain |
MCF3CALC |
FDA Cancer Male Mouse Prediction |
MCF3QUAL |
FDA Cancer Male Mouse Domain |
MCF4CALC |
FDA Cancer Female Mouse Prediction |
MCF4QUAL |
FDA Cancer Female Mouse Domain |
MCF5CALC |
CDER Proprietary MR Prediction |
MCF5QUAL |
CDER Proprietary MR Domain |
MCF6CALC |
CDER Proprietary FR Prediction |
MCF6QUAL |
CDER Proprietary FR Domain |
MCF7CALC |
CDER Proprietary MM Prediction |
MCF7QUAL |
CDER Proprietary MM Domain |
MCF8CALC |
CDER Proprietary FM Prediction |
MCF8QUAL |
CDER Proprietary FM Domain |
MCFHDISC |
Intermediate field, ignore |
MCFHQUAL |
Fath. Minn. LC50 mg/l Domain |
MCHGCALC |
HGPRT (CHO) Prediction |
MCHGQUAL |
HGPRT (CHO) Domain |
MCLSCALC |
CPDB Liver specific Prediction |
MCLSQUAL |
CPDB Liver specific Domain |
MCML2CALC |
Mouse lymphoma Prediction |
MCML2QUAL |
Mouse lymphoma Domain |
MCRPCALC |
Estrogen reporter gene Prediction |
MCRPQUAL |
Estrogen reporter gene Domain |
MCS9CALC |
Direct, S-9 (Ames) Prediction |
MCS9QUAL |
Direct, S-9 (Ames) Domain |
MCSCCALC |
Mouse, SCE bone m Prediction |
MCSCQUAL |
Mouse, SCE bone m Domain |
MCSHCALC |
Cell transform. (SHE) Prediction |
MCSHQUAL |
Cell transform. (SHE) Domain |
MCSLCALC |
Dros. SL-Rec. Lethal Prediction |
MCSLQUAL |
Dros. SL-Rec. Lethal Domain |
MCTERCALC |
Teratogenicity (FDA TERIS) Prediction |
MCTERQUAL |
Teratogenicity (FDA TERIS) Domain |
MCUDCALC |
UDS (Rat hepatocyte) Prediction |
MCUDQUAL |
UDS (Rat hepatocyte) Domain |
MITICALC |
Biodegradation II DEPA Multicase READY Prediction |
MITIQUAL |
Biodegradation II DEPA Multicase READY Domain |
MN2CALC |
Mouse micronucleus Prediction |
MN2QUAL |
Mouse micronucleus Domain |
OACUTE_TXT |
Intermediate field, ignore |
OLDCSMILES |
Intermediate field, ignore |
PGBPCALC |
Base-pair (Ames) Prediction |
PGBPQUAL |
Base-pair (Ames) Domain |
PGFSCALC |
Frame-shift (Ames) Prediction |
PGFSQUAL |
Frame-shift (Ames) Domain |
PGPTCALC |
Rev.>10xCtrl. (Ames) Prediction |
PGPTQUAL |
Rev.>10xCtrl. (Ames) Domain |
RBA |
Intermediate field, ignore |
RBARPRB |
Intermediate field, ignore |
RBP |
Intermediate field, ignore |
RTECSCC |
Intermediate field, ignore |
RULE5 |
Bioavail. (Rule of 5) |
SKNCALC |
Severe skin irritation Prediction |
SKNQUAL |
Severe skin irritation Domain |
T95STR |
Intermediate field, ignore |
TETRDISC |
Intermediate field, ignore |
TETRQUAL |
Tetrahym p. IG50 mg/l Domain |
AFFILIATION |
Intermediate field, ignore |